CID 171990305

[manac1]hassallidin c

Structural Information

Molecular Formula
C80H130N12O33
SMILES
CCCCCCCCCCCCCC(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)O)O)O)CCCCN)C)O)OC4C(C(C(CO4)O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C80H130N12O33/c1-10-12-13-14-15-16-17-18-19-20-21-25-51(122-79-67(108)68(50(99)36-119-79)125-78-59(84-42(7)96)64(105)61(102)52(35-93)123-78)63(104)76(116)90-57(39(4)95)73(113)91-58-40(5)120-77(117)48(24-22-23-32-81)87-75(115)60(41(6)121-80-66(107)65(106)62(103)53(124-80)37-118-43(8)97)92(9)55(101)34-83-69(109)47(30-31-54(82)100)86-70(110)46(11-2)85-71(111)49(33-44-26-28-45(98)29-27-44)88-72(112)56(38(3)94)89-74(58)114/h11,26-29,38-41,47-53,56-68,78-80,93-95,98-99,102-108H,10,12-25,30-37,81H2,1-9H3,(H2,82,100)(H,83,109)(H,84,96)(H,85,111)(H,86,110)(H,87,115)(H,88,112)(H,89,114)(H,90,116)(H,91,113)
InChIKey
HORBCGFPNBJPHV-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-hydroxyhexadecanoyl]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-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1786.8864 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1787.8937 373.4
[M+Na]+ 1809.8756 367.3
[M-H]- 1785.8791 375.4
[M+NH4]+ 1804.9202 369.3
[M+K]+ 1825.8496 354.3
[M+H-H2O]+ 1769.8837 350.4
[M+HCOO]- 1831.8846 367.3
[M+CH3COO]- 1845.9003 367.1
[M+Na-2H]- 1807.8611 401.9
[M]+ 1786.8859 357.2
[M]- 1786.8869 357.2
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.