PubChemLite - 7beta-oh-epia (C19H30O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C[C@@H]1C[C@@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O)O

InChI

InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,17+,18+,19+/m1/s1

InChIKey

VFPMCLQMAUVEHD-UCPSWNCLSA-N

Compound name

(3S,5R,7S,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

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]+	307.22676	176.1
[M+Na]+	329.20870	181.0
[M-H]-	305.21220	177.8
[M+NH4]+	324.25330	198.5
[M+K]+	345.18264	175.1
[M+H-H2O]+	289.21674	170.9
[M+HCOO]-	351.21768	182.8
[M+CH3COO]-	365.23333	184.4
[M+Na-2H]-	327.19415	175.4
[M]+	306.21893	167.4
[M]-	306.22003	167.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.22676

176.1

[M+Na]+

329.20870

181.0

[M-H]-

305.21220

177.8

[M+NH4]+

324.25330

198.5

[M+K]+

345.18264

175.1

[M+H-H2O]+

289.21674

170.9

[M+HCOO]-

351.21768

182.8

[M+CH3COO]-

365.23333

184.4

[M+Na-2H]-

327.19415

175.4

[M]+

306.21893

167.4

[M]-

306.22003

167.4

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

7beta-oh-epia

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe