PubChemLite - Elasterol (C29H46O)

Structural Information

Molecular Formula

SMILES

CC[C@H](CC[C@@H](C)C1=CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C

InChI

InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11-12,20-23,26-27,30H,2,7-10,13-18H2,1,3-6H3/t20-,21-,22+,23+,26+,27+,28+,29-/m1/s1

InChIKey

DKSHBTRJYGOZLX-XXEZFEIISA-N

Compound name

(3S,5S,9R,10S,13S,14S)-17-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	411.36214	211.2
[M+Na]+	433.34408	212.3
[M-H]-	409.34758	212.6
[M+NH4]+	428.38868	229.6
[M+K]+	449.31802	205.2
[M+H-H2O]+	393.35212	204.5
[M+HCOO]-	455.35306	215.4
[M+CH3COO]-	469.36871	230.9
[M+Na-2H]-	431.32953	204.0
[M]+	410.35431	204.8
[M]-	410.35541	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.36214

211.2

[M+Na]+

433.34408

212.3

[M-H]-

409.34758

212.6

[M+NH4]+

428.38868

229.6

[M+K]+

449.31802

205.2

[M+H-H2O]+

393.35212

204.5

[M+HCOO]-

455.35306

215.4

[M+CH3COO]-

469.36871

230.9

[M+Na-2H]-

431.32953

204.0

[M]+

410.35431

204.8

[M]-

410.35541

204.8

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

Elasterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe