PubChemLite - 11-oxocucurbitadienol (C30H48O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C

InChI

InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-16-17-28(6)24-14-12-22-23(13-15-25(31)27(22,4)5)30(24,8)26(32)18-29(21,28)7/h10,12,20-21,23-25,31H,9,11,13-18H2,1-8H3/t20-,21-,23-,24+,25+,28+,29-,30+/m1/s1

InChIKey

GBFPAYOKITZRAZ-XALYZVBKSA-N

Compound name

(3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	441.37270	212.6
[M+Na]+	463.35464	219.5
[M+NH4]+	458.39924	225.7
[M+K]+	479.32858	206.6
[M-H]-	439.35814	214.0
[M+Na-2H]-	461.34009	214.6
[M]+	440.36487	214.5
[M]-	440.36597	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.37270

212.6

[M+Na]+

463.35464

219.5

[M+NH4]+

458.39924

225.7

[M+K]+

479.32858

206.6

[M-H]-

439.35814

214.0

[M+Na-2H]-

461.34009

214.6

[M]+

440.36487

214.5

[M]-

440.36597

214.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

11-oxocucurbitadienol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe