CID 171990488

[c141, manac4]hassallidin c

Structural Information

Molecular Formula
C84H132N12O36
SMILES
CCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)CNC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC1=O)C(C)O)CC2=CC=C(C=C2)O)CCC(=O)N)C)C(C)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CCCCN)C)O)OC4C(C(C(CO4)O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C84H132N12O36/c1-13-15-16-17-18-19-20-21-22-26-55(129-83-68(112)69(54(106)37-123-83)132-82-63(88-43(7)100)67(111)65(109)56(36-97)130-82)66(110)80(120)94-61(40(4)99)77(117)95-62-41(5)124-81(121)52(25-23-24-33-85)91-79(119)64(42(6)125-84-72(128-47(11)104)71(127-46(10)103)70(126-45(9)102)57(131-84)38-122-44(8)101)96(12)59(108)35-87-73(113)51(31-32-58(86)107)90-74(114)50(14-2)89-75(115)53(34-48-27-29-49(105)30-28-48)92-76(116)60(39(3)98)93-78(62)118/h14,27-30,39-42,51-57,60-72,82-84,97-99,105-106,109-112H,13,15-26,31-38,85H2,1-12H3,(H2,86,107)(H,87,113)(H,88,100)(H,89,115)(H,90,114)(H,91,119)(H,92,116)(H,93,118)(H,94,120)(H,95,117)
InChIKey
ZUWYQOCLTHHTIW-UHFFFAOYSA-N
Compound name
[6-[1-[24-[[2-[[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxytetradecanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1884.8867 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1885.8940 388.1
[M+Na]+ 1907.8759 380.3
[M-H]- 1883.8794 392.7
[M+NH4]+ 1902.9205 383.7
[M+K]+ 1923.8499 366.3
[M+H-H2O]+ 1867.8840 363.8
[M+HCOO]- 1929.8849 381.4
[M+CH3COO]- 1943.9006 380.8
[M+Na-2H]- 1905.8614 416.6
[M]+ 1884.8862 370.0
[M]- 1884.8872 370.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.