CID 171990435

[c141, manac3]hassallidin c

Structural Information

Molecular Formula
C82H130N12O35
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)O)CCCCN)C)O)OC4C(C(C(CO4)O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C82H130N12O35/c1-12-14-15-16-17-18-19-20-21-25-53(126-81-66(109)68(52(103)36-121-81)129-80-61(86-42(7)98)65(108)63(106)54(35-95)127-80)64(107)78(118)92-59(39(4)97)75(115)93-60-40(5)122-79(119)50(24-22-23-32-83)89-77(117)62(41(6)123-82-67(110)70(125-45(10)101)69(124-44(9)100)55(128-82)37-120-43(8)99)94(11)57(105)34-85-71(111)49(30-31-56(84)104)88-72(112)48(13-2)87-73(113)51(33-46-26-28-47(102)29-27-46)90-74(114)58(38(3)96)91-76(60)116/h13,26-29,38-41,49-55,58-70,80-82,95-97,102-103,106-110H,12,14-25,30-37,83H2,1-11H3,(H2,84,104)(H,85,111)(H,86,98)(H,87,113)(H,88,112)(H,89,117)(H,90,114)(H,91,116)(H,92,118)(H,93,115)
InChIKey
UCJIJCMHEKDBQK-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-diacetyloxy-5-hydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1842.8761 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1843.8834 382.6
[M+Na]+ 1865.8653 375.4
[M-H]- 1841.8688 386.4
[M+NH4]+ 1860.9099 378.3
[M+K]+ 1881.8393 361.7
[M+H-H2O]+ 1825.8734 358.7
[M+HCOO]- 1887.8743 376.1
[M+CH3COO]- 1901.8900 375.7
[M+Na-2H]- 1863.8508 411.1
[M]+ 1842.8756 365.3
[M]- 1842.8766 365.3
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.