CID 5281316

Cucurbitacin b

Structural Information

Molecular Formula
C32H46O8
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)C)C)C)O)O
InChI
InChI=1S/C32H46O8/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/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
InChIKey
IXQKXEUSCPEQRD-DKRGWESNSA-N
Compound name
[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-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
8
Annotation Hits

209
References

474
Patents

558.3193 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.32658 225.5
[M+Na]+ 581.30852 229.8
[M-H]- 557.31202 224.8
[M+NH4]+ 576.35312 240.8
[M+K]+ 597.28246 227.2
[M+H-H2O]+ 541.31656 225.2
[M+HCOO]- 603.31750 223.6
[M+CH3COO]- 617.33315 251.9
[M+Na-2H]- 579.29397 226.5
[M]+ 558.31875 226.5
[M]- 558.31985 226.5
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