PubChemLite - Campestanol (C28H50O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1

InChIKey

ARYTXMNEANMLMU-ATEDBJNTSA-N

Compound name

(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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]+	403.39345	210.7
[M+Na]+	425.37539	209.9
[M-H]-	401.37889	211.3
[M+NH4]+	420.41999	229.3
[M+K]+	441.34933	203.9
[M+H-H2O]+	385.38343	204.3
[M+HCOO]-	447.38437	212.0
[M+CH3COO]-	461.40002	229.6
[M+Na-2H]-	423.36084	202.0
[M]+	402.38562	201.7
[M]-	402.38672	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.39345

210.7

[M+Na]+

425.37539

209.9

[M-H]-

401.37889

211.3

[M+NH4]+

420.41999

229.3

[M+K]+

441.34933

203.9

[M+H-H2O]+

385.38343

204.3

[M+HCOO]-

447.38437

212.0

[M+CH3COO]-

461.40002

229.6

[M+Na-2H]-

423.36084

202.0

[M]+

402.38562

201.7

[M]-

402.38672

201.7

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

Campestanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe