CID 5281315

Cucurbitacin a

Structural Information

Molecular Formula
C32H46O9
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]3C[C@@H](C(=O)C4(C)C)O)CO)C)C)O)O
InChI
InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
InChIKey
IHTCCHVMPGDDSL-IVNGUWCNSA-N
Compound name
[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

188
Patents

574.3142 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.32148 229.2
[M+Na]+ 597.30342 232.8
[M-H]- 573.30692 227.1
[M+NH4]+ 592.34802 243.1
[M+K]+ 613.27736 230.6
[M+H-H2O]+ 557.31146 229.4
[M+HCOO]- 619.31240 225.9
[M+CH3COO]- 633.32805 252.5
[M+Na-2H]- 595.28887 230.6
[M]+ 574.31365 230.2
[M]- 574.31475 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