Ns00117087 (C19H26O2)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)OC

InChI

InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15-,16-,17+,18-,19-/m1/s1

InChIKey

ULAADVBNYHGIBP-UJWQCDCRSA-N

Compound name

(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

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]+	287.200546	169.6
[M+Na]+	309.182488	175.8
[M-H]-	285.185994	173.4
[M+NH4]+	304.227093	191.7
[M+K]+	325.156428	170.2
[M+H-H2O]+	269.190530	163.3
[M+HCOO]-	331.191471	182.3
[M+CH3COO]-	345.207121	179.7
[M+Na-2H]-	307.167936	171.4
[M]+	286.19272142	165.4
[M]-	286.19381858	165.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

287.200546

169.6

[M+Na]+

309.182488

175.8

[M-H]-

285.185994

173.4

[M+NH4]+

304.227093

191.7

[M+K]+

325.156428

170.2

[M+H-H2O]+

269.190530

163.3

[M+HCOO]-

331.191471

182.3

[M+CH3COO]-

345.207121

179.7

[M+Na-2H]-

307.167936

171.4

[M]+

286.19272142

165.4

[M]-

286.19381858

165.4

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

Ns00117087

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe