PubChemLite - Citrostadienol (C30H50O)

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[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\C(C)C

InChI

InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1

InChIKey

LPZCCMIISIBREI-JXMPMKKESA-N

Compound name

(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-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]+	427.39345	215.7
[M+Na]+	449.37539	216.3
[M-H]-	425.37889	216.8
[M+NH4]+	444.41999	233.7
[M+K]+	465.34933	209.3
[M+H-H2O]+	409.38343	209.4
[M+HCOO]-	471.38437	218.0
[M+CH3COO]-	485.40002	234.9
[M+Na-2H]-	447.36084	206.6
[M]+	426.38562	208.5
[M]-	426.38672	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

215.7

[M+Na]+

449.37539

216.3

[M-H]-

425.37889

216.8

[M+NH4]+

444.41999

233.7

[M+K]+

465.34933

209.3

[M+H-H2O]+

409.38343

209.4

[M+HCOO]-

471.38437

218.0

[M+CH3COO]-

485.40002

234.9

[M+Na-2H]-

447.36084

206.6

[M]+

426.38562

208.5

[M]-

426.38672

208.5

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

Citrostadienol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe