CID 5281319

Cucurbitacin e

Structural Information

Molecular Formula
C32H44O8
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(C(=O)C4(C)C)O)C)C)C)O)O
InChI
InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1
InChIKey
NDYMQXYDSVBNLL-MUYMLXPFSA-N
Compound name
[(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

87
References

325
Patents

556.3036 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.31088 225.0
[M+Na]+ 579.29282 230.3
[M-H]- 555.29632 224.9
[M+NH4]+ 574.33742 240.5
[M+K]+ 595.26676 227.6
[M+H-H2O]+ 539.30086 224.4
[M+HCOO]- 601.30180 224.6
[M+CH3COO]- 615.31745 251.4
[M+Na-2H]- 577.27827 226.8
[M]+ 556.30305 227.5
[M]- 556.30415 227.5
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