CID 44559416

Cucurbitacin c

Structural Information

Molecular Formula
C32H48O8
SMILES
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@H](C4(C)C)O)CO)C)C)O)O
InChI
InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23-,26+,29+,30-,31+,32+/m1/s1
InChIKey
DGIGXLXLGBAJJN-XOMTXOPZSA-N
Compound name
[(E,6R)-6-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

14
References

191
Patents

560.3349 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.34218 230.6
[M+Na]+ 583.32412 233.5
[M-H]- 559.32762 228.3
[M+NH4]+ 578.36872 245.0
[M+K]+ 599.29806 230.7
[M+H-H2O]+ 543.33216 230.1
[M+HCOO]- 605.33310 227.0
[M+CH3COO]- 619.34875 249.2
[M+Na-2H]- 581.30957 231.3
[M]+ 560.33435 230.2
[M]- 560.33545 230.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.