PubChemLite - (23e)-23-dehydro-25-hydroxysunpollenol (C30H52O3)

Structural Information

Molecular Formula

SMILES

C[C@@H](C/C=C/C(C)(C)O)[C@@H]1CC[C@]2([C@]1(CC[C@@]3([C@@H]2CC[C@@]4([C@H]3CCCO4)C(C)(C)O)C)C)C

InChI

InChI=1S/C30H52O3/c1-21(11-9-15-25(2,3)31)22-13-16-29(8)23-14-17-30(26(4,5)32)24(12-10-20-33-30)27(23,6)18-19-28(22,29)7/h9,15,21-24,31-32H,10-14,16-20H2,1-8H3/b15-9+/t21-,22-,23-,24-,27+,28-,29+,30+/m0/s1

InChIKey

UKFWDFNNVJCRIS-BZLUUICUSA-N

Compound name

(E,6S)-6-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-5a-(2-hydroxypropan-2-yl)-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-1-yl]-2-methylhept-3-en-2-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]+	461.39891	218.7
[M+Na]+	483.38085	220.0
[M-H]-	459.38435	218.8
[M+NH4]+	478.42545	237.0
[M+K]+	499.35479	215.7
[M+H-H2O]+	443.38889	214.5
[M+HCOO]-	505.38983	216.6
[M+CH3COO]-	519.40548	233.5
[M+Na-2H]-	481.36630	219.2
[M]+	460.39108	213.2
[M]-	460.39218	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.39891

218.7

[M+Na]+

483.38085

220.0

[M-H]-

459.38435

218.8

[M+NH4]+

478.42545

237.0

[M+K]+

499.35479

215.7

[M+H-H2O]+

443.38889

214.5

[M+HCOO]-

505.38983

216.6

[M+CH3COO]-

519.40548

233.5

[M+Na-2H]-

481.36630

219.2

[M]+

460.39108

213.2

[M]-

460.39218

213.3

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

(23e)-23-dehydro-25-hydroxysunpollenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe