PubChemLite - Chebi:175733 (C30H48O4)

Structural Information

Molecular Formula

SMILES

CC(CCC=C(CO)CO)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C

InChI

InChI=1S/C30H48O4/c1-19(8-7-9-20(17-31)18-32)21-10-15-30(6)26-22(11-14-29(21,30)5)28(4)13-12-25(34)27(2,3)24(28)16-23(26)33/h9,19,21,24-25,31-32,34H,7-8,10-18H2,1-6H3

InChIKey

SFOQBXHAGFVBPZ-UHFFFAOYSA-N

Compound name

3-hydroxy-17-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-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]+	473.36254	219.2
[M+Na]+	495.34448	222.6
[M-H]-	471.34798	218.4
[M+NH4]+	490.38908	238.0
[M+K]+	511.31842	215.8
[M+H-H2O]+	455.35252	214.9
[M+HCOO]-	517.35346	220.1
[M+CH3COO]-	531.36911	236.0
[M+Na-2H]-	493.32993	214.4
[M]+	472.35471	214.9
[M]-	472.35581	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.36254

219.2

[M+Na]+

495.34448

222.6

[M-H]-

471.34798

218.4

[M+NH4]+

490.38908

238.0

[M+K]+

511.31842

215.8

[M+H-H2O]+

455.35252

214.9

[M+HCOO]-

517.35346

220.1

[M+CH3COO]-

531.36911

236.0

[M+Na-2H]-

493.32993

214.4

[M]+

472.35471

214.9

[M]-

472.35581

214.9

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

Chebi:175733

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe