CID 171119976

Cucurbitacin c5

Structural Information

Molecular Formula
C30H48O7
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)CCC(C)(C)O)O)O
InChI
InChI=1S/C30H48O7/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/h8,18-21,24,31-33,36-37H,9-16H2,1-7H3/t18-,19-,20+,21+,24+,27+,28-,29+,30+/m1/s1
InChIKey
IMQQCCUNAKIRJH-KMXOUMKTSA-N
Compound name
(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-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

520.34 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.34728 225.5
[M+Na]+ 543.32922 228.9
[M-H]- 519.33272 222.3
[M+NH4]+ 538.37382 241.1
[M+K]+ 559.30316 225.1
[M+H-H2O]+ 503.33726 224.8
[M+HCOO]- 565.33820 221.6
[M+CH3COO]- 579.35385 241.1
[M+Na-2H]- 541.31467 226.7
[M]+ 520.33945 223.4
[M]- 520.34055 223.4
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.