201045-20-7 (C33H52O5)

Structural Information

Molecular Formula

SMILES

CC(CCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(=O)O)C(=C)C

InChI

InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h20,22,25-28,35H,1,10-18H2,2-9H3,(H,36,37)

InChIKey

ZCMJUAGNOJTZBJ-UHFFFAOYSA-N

Compound name

2-(3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-5,6-dimethylhept-6-enoic acid

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]+	529.388776	228.6
[M+Na]+	551.370718	230.2
[M-H]-	527.374224	228.2
[M+NH4]+	546.415323	245.3
[M+K]+	567.344658	226.0
[M+H-H2O]+	511.378760	225.5
[M+HCOO]-	573.379701	227.2
[M+CH3COO]-	587.395351	250.7
[M+Na-2H]-	549.356166	220.6
[M]+	528.38095142	226.1
[M]-	528.38204858	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.388776

228.6

[M+Na]+

551.370718

230.2

[M-H]-

527.374224

228.2

[M+NH4]+

546.415323

245.3

[M+K]+

567.344658

226.0

[M+H-H2O]+

511.378760

225.5

[M+HCOO]-

573.379701

227.2

[M+CH3COO]-

587.395351

250.7

[M+Na-2H]-

549.356166

220.6

[M]+

528.38095142

226.1

[M]-

528.38204858

226.1

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

201045-20-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe