PubChemLite - 22,23-dihydroxycampesterol (C28H48O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]([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)[C@H]([C@@H]([C@@H](C)C(C)C)O)O

InChI

InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3/t17-,18-,20-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1

InChIKey

UJGZOSZMMQGHPD-GTYSVAQVSA-N

Compound name

(2S,3R,4R,5S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptane-3,4-diol

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]+	433.36763	214.3
[M+Na]+	455.34957	212.9
[M-H]-	431.35307	212.6
[M+NH4]+	450.39417	230.1
[M+K]+	471.32351	208.3
[M+H-H2O]+	415.35761	209.8
[M+HCOO]-	477.35855	212.4
[M+CH3COO]-	491.37420	230.9
[M+Na-2H]-	453.33502	204.8
[M]+	432.35980	205.4
[M]-	432.36090	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.36763

214.3

[M+Na]+

455.34957

212.9

[M-H]-

431.35307

212.6

[M+NH4]+

450.39417

230.1

[M+K]+

471.32351

208.3

[M+H-H2O]+

415.35761

209.8

[M+HCOO]-

477.35855

212.4

[M+CH3COO]-

491.37420

230.9

[M+Na-2H]-

453.33502

204.8

[M]+

432.35980

205.4

[M]-

432.36090

205.4

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

22,23-dihydroxycampesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe