PubChemLite - Olesoxime (C27H45NO)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=NO)CC[C@]34C)C

InChI

InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

QNTASHOAVRSLMD-GYKMGIIDSA-N

Compound name

N-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine

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]+	400.35741	205.7
[M+Na]+	422.33935	206.6
[M-H]-	398.34285	208.2
[M+NH4]+	417.38395	224.9
[M+K]+	438.31329	200.4
[M+H-H2O]+	382.34739	198.4
[M+HCOO]-	444.34833	212.7
[M+CH3COO]-	458.36398	231.3
[M+Na-2H]-	420.32480	200.9
[M]+	399.34958	198.9
[M]-	399.35068	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.35741

205.7

[M+Na]+

422.33935

206.6

[M-H]-

398.34285

208.2

[M+NH4]+

417.38395

224.9

[M+K]+

438.31329

200.4

[M+H-H2O]+

382.34739

198.4

[M+HCOO]-

444.34833

212.7

[M+CH3COO]-

458.36398

231.3

[M+Na-2H]-

420.32480

200.9

[M]+

399.34958

198.9

[M]-

399.35068

198.9

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

Olesoxime

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe