CID 5281317

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-TUOUHCSQSA-N
Compound name
[(E,6R)-6-[(3S,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

193
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

patents stripe