PubChemLite - 22s-hydroxycampesterol (C28H48O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7,17-19,21-26,29-30H,8-16H2,1-6H3/t18-,19+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1

InChIKey

LSZJAIFORSLKOY-PACUACIMSA-N

Compound name

(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-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]+	417.37270	212.1
[M+Na]+	439.35464	211.5
[M-H]-	415.35814	211.8
[M+NH4]+	434.39924	229.4
[M+K]+	455.32858	206.1
[M+H-H2O]+	399.36268	206.6
[M+HCOO]-	461.36362	212.5
[M+CH3COO]-	475.37927	229.9
[M+Na-2H]-	437.34009	203.4
[M]+	416.36487	203.9
[M]-	416.36597	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.37270

212.1

[M+Na]+

439.35464

211.5

[M-H]-

415.35814

211.8

[M+NH4]+

434.39924

229.4

[M+K]+

455.32858

206.1

[M+H-H2O]+

399.36268

206.6

[M+HCOO]-

461.36362

212.5

[M+CH3COO]-

475.37927

229.9

[M+Na-2H]-

437.34009

203.4

[M]+

416.36487

203.9

[M]-

416.36597

203.9

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

22s-hydroxycampesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe