PubChemLite - 5-dehydroavenasterol (C29H46O)

Structural Information

Molecular Formula

SMILES

C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[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/h7,10-11,19-20,23,25-27,30H,8-9,12-18H2,1-6H3/b21-7-/t20-,23+,25-,26+,27+,28+,29-/m1/s1

InChIKey

XPRWWANUPMYKMF-HVEGQNEHSA-N

Compound name

(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,9,11,12,14,15,16,17-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	211.4
[M+Na]+	433.34408	212.6
[M-H]-	409.34758	212.9
[M+NH4]+	428.38868	229.9
[M+K]+	449.31802	205.5
[M+H-H2O]+	393.35212	204.7
[M+HCOO]-	455.35306	215.6
[M+CH3COO]-	469.36871	230.3
[M+Na-2H]-	431.32953	204.2
[M]+	410.35431	204.9
[M]-	410.35541	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.36214

211.4

[M+Na]+

433.34408

212.6

[M-H]-

409.34758

212.9

[M+NH4]+

428.38868

229.9

[M+K]+

449.31802

205.5

[M+H-H2O]+

393.35212

204.7

[M+HCOO]-

455.35306

215.6

[M+CH3COO]-

469.36871

230.3

[M+Na-2H]-

431.32953

204.2

[M]+

410.35431

204.9

[M]-

410.35541

204.9

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

5-dehydroavenasterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe