PubChemLite - (e)-5-acetyloxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid (C32H48O5)

Structural Information

Molecular Formula

SMILES

CC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C(C/C=C(\C)/C(=O)O)OC(=O)C

InChI

InChI=1S/C32H48O5/c1-19(28(35)36)9-11-25(37-21(3)33)20(2)22-13-17-32(8)24-10-12-26-29(4,5)27(34)15-16-30(26,6)23(24)14-18-31(22,32)7/h9-10,14,20,22,25-27,34H,11-13,15-18H2,1-8H3,(H,35,36)/b19-9+

InChIKey

FRRMMEJOPQSLSE-DJKKODMXSA-N

Compound name

(E)-5-acetyloxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-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]+	513.35744	226.2
[M+Na]+	535.33938	228.4
[M-H]-	511.34288	226.4
[M+NH4]+	530.38398	243.5
[M+K]+	551.31332	224.2
[M+H-H2O]+	495.34742	222.5
[M+HCOO]-	557.34836	226.8
[M+CH3COO]-	571.36401	245.5
[M+Na-2H]-	533.32483	219.8
[M]+	512.34961	224.4
[M]-	512.35071	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.35744

226.2

[M+Na]+

535.33938

228.4

[M-H]-

511.34288

226.4

[M+NH4]+

530.38398

243.5

[M+K]+

551.31332

224.2

[M+H-H2O]+

495.34742

222.5

[M+HCOO]-

557.34836

226.8

[M+CH3COO]-

571.36401

245.5

[M+Na-2H]-

533.32483

219.8

[M]+

512.34961

224.4

[M]-

512.35071

224.4

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

(e)-5-acetyloxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe