CID 171120013

Deacetylcucurbitacin c

Structural Information

Molecular Formula
C30H46O7
SMILES
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)CO)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O
InChI
InChI=1S/C30H46O7/c1-25(2,36)13-12-22(34)29(7,37)24-19(32)14-27(5)20-10-8-17-18(9-11-21(33)26(17,3)4)30(20,16-31)23(35)15-28(24,27)6/h8,12-13,18-21,24,31-33,36-37H,9-11,14-16H2,1-7H3/b13-12+/t18-,19-,20+,21+,24+,27+,28-,29+,30+/m1/s1
InChIKey
NUFIOTUSJMDQNJ-WCEPEJTKSA-N
Compound name
(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.32434 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.331616 224.5
[M+Na]+ 541.313558 228.3
[M-H]- 517.317064 221.4
[M+NH4]+ 536.358163 240.2
[M+K]+ 557.287498 223.8
[M+H-H2O]+ 501.321600 223.9
[M+HCOO]- 563.322541 220.8
[M+CH3COO]- 577.338191 239.9
[M+Na-2H]- 539.299006 225.7
[M]+ 518.32379142 221.7
[M]- 518.32488858 221.7
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.