PubChemLite - Nks-01 (C19H24O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1C(=O)C[C@@H]3[C@@H]2CC[C@]4([C@]3(CCC4=O)O)C

InChI

InChI=1S/C19H24O4/c1-17-6-3-11(20)9-14(17)15(21)10-13-12(17)4-7-18(2)16(22)5-8-19(13,18)23/h9,12-13,23H,3-8,10H2,1-2H3/t12-,13+,17+,18+,19+/m0/s1

InChIKey

UKVVNEHFNYKGMX-KIVPVIKRSA-N

Compound name

(8R,9S,10R,13S,14R)-14-hydroxy-10,13-dimethyl-2,7,8,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione

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]+	317.17473	173.5
[M+Na]+	339.15667	181.4
[M-H]-	315.16017	177.4
[M+NH4]+	334.20127	198.0
[M+K]+	355.13061	175.8
[M+H-H2O]+	299.16471	168.2
[M+HCOO]-	361.16565	183.8
[M+CH3COO]-	375.18130	183.6
[M+Na-2H]-	337.14212	175.8
[M]+	316.16690	168.8
[M]-	316.16800	168.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.17473

173.5

[M+Na]+

339.15667

181.4

[M-H]-

315.16017

177.4

[M+NH4]+

334.20127

198.0

[M+K]+

355.13061

175.8

[M+H-H2O]+

299.16471

168.2

[M+HCOO]-

361.16565

183.8

[M+CH3COO]-

375.18130

183.6

[M+Na-2H]-

337.14212

175.8

[M]+

316.16690

168.8

[M]-

316.16800

168.8

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

Nks-01

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe