PubChemLite - 53-00-9 (C19H28O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O

InChI

InChI=1S/C19H28O3/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/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1

InChIKey

OLPSAOWBSPXZEA-JIEICEMKSA-N

Compound name

(3S,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[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]+	305.21114	174.5
[M+Na]+	327.19308	180.5
[M-H]-	303.19658	176.7
[M+NH4]+	322.23768	197.2
[M+K]+	343.16702	174.5
[M+H-H2O]+	287.20112	169.3
[M+HCOO]-	349.20206	182.8
[M+CH3COO]-	363.21771	183.5
[M+Na-2H]-	325.17853	174.8
[M]+	304.20331	167.4
[M]-	304.20441	167.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.21114

174.5

[M+Na]+

327.19308

180.5

[M-H]-

303.19658

176.7

[M+NH4]+

322.23768

197.2

[M+K]+

343.16702

174.5

[M+H-H2O]+

287.20112

169.3

[M+HCOO]-

349.20206

182.8

[M+CH3COO]-

363.21771

183.5

[M+Na-2H]-

325.17853

174.8

[M]+

304.20331

167.4

[M]-

304.20441

167.4

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

53-00-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe