PubChemLite - Nsc-61693 (C19H28O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4O)O)C

InChI

InChI=1S/C19H28O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h11,14-16,21-22H,3-10H2,1-2H3/t14-,15+,16-,17-,18+,19+/m0/s1

InChIKey

GLOZYJRFVSVZDB-XNIJUTNWSA-N

Compound name

(8R,9S,10R,13R,14R,17S)-14,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-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	175.3
[M+Na]+	327.19308	181.6
[M-H]-	303.19658	177.5
[M+NH4]+	322.23768	199.6
[M+K]+	343.16702	175.6
[M+H-H2O]+	287.20112	169.8
[M+HCOO]-	349.20206	183.6
[M+CH3COO]-	363.21771	184.3
[M+Na-2H]-	325.17853	177.2
[M]+	304.20331	168.2
[M]-	304.20441	168.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.21114

175.3

[M+Na]+

327.19308

181.6

[M-H]-

303.19658

177.5

[M+NH4]+

322.23768

199.6

[M+K]+

343.16702

175.6

[M+H-H2O]+

287.20112

169.8

[M+HCOO]-

349.20206

183.6

[M+CH3COO]-

363.21771

184.3

[M+Na-2H]-

325.17853

177.2

[M]+

304.20331

168.2

[M]-

304.20441

168.2

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

Nsc-61693

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe