PubChemLite - (3beta,15alpha,22s,24e)-3,15,22-trihydroxylanosta-7,9(11),24-trien-26-oic acid (C30H46O5)

Structural Information

Molecular Formula

SMILES

CC(C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(C/C=C(\C)/C(=O)O)O

InChI

InChI=1S/C30H46O5/c1-17(26(34)35)8-10-22(31)18(2)21-16-25(33)30(7)20-9-11-23-27(3,4)24(32)13-14-28(23,5)19(20)12-15-29(21,30)6/h8-9,12,18,21-25,31-33H,10-11,13-16H2,1-7H3,(H,34,35)/b17-8+

InChIKey

VQYWTFJFAJFDIW-CAOOACKPSA-N

Compound name

(E)-6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-hydroxy-2-methylhept-2-enoic acid

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]+	487.34181	220.3
[M+Na]+	509.32375	223.5
[M-H]-	485.32725	218.6
[M+NH4]+	504.36835	237.8
[M+K]+	525.29769	218.3
[M+H-H2O]+	469.33179	217.6
[M+HCOO]-	531.33273	219.3
[M+CH3COO]-	545.34838	237.8
[M+Na-2H]-	507.30920	214.6
[M]+	486.33398	216.4
[M]-	486.33508	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.34181

220.3

[M+Na]+

509.32375

223.5

[M-H]-

485.32725

218.6

[M+NH4]+

504.36835

237.8

[M+K]+

525.29769

218.3

[M+H-H2O]+

469.33179

217.6

[M+HCOO]-

531.33273

219.3

[M+CH3COO]-

545.34838

237.8

[M+Na-2H]-

507.30920

214.6

[M]+

486.33398

216.4

[M]-

486.33508

216.4

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

(3beta,15alpha,22s,24e)-3,15,22-trihydroxylanosta-7,9(11),24-trien-26-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe