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]+ 519.33162 224.5
[M+Na]+ 541.31356 228.3
[M-H]- 517.31706 221.4
[M+NH4]+ 536.35816 240.2
[M+K]+ 557.28750 223.8
[M+H-H2O]+ 501.32160 223.9
[M+HCOO]- 563.32254 220.8
[M+CH3COO]- 577.33819 239.9
[M+Na-2H]- 539.29901 225.7
[M]+ 518.32379 221.7
[M]- 518.32489 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.