159325-45-8 (C23H35NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2=O)N4CCCC4)CC[C@@H]5[C@@]3(C[C@@H]6[C@H](C5)O6)C

InChI

InChI=1S/C23H35NO2/c1-22-8-7-16-15(6-5-14-11-19-20(26-19)13-23(14,16)2)17(22)12-18(21(22)25)24-9-3-4-10-24/h14-20H,3-13H2,1-2H3/t14-,15+,16-,17-,18-,19-,20+,22-,23-/m0/s1

InChIKey

ZZMJTNMGPPBIOY-CLGWBQSRSA-N

Compound name

(1S,2S,4R,6S,8S,11R,12S,14S,16S)-2,16-dimethyl-14-pyrrolidin-1-yl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-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]+	358.274056	190.9
[M+Na]+	380.255998	196.8
[M-H]-	356.259504	197.7
[M+NH4]+	375.300603	206.7
[M+K]+	396.229938	191.7
[M+H-H2O]+	340.264040	183.9
[M+HCOO]-	402.264981	194.6
[M+CH3COO]-	416.280631	198.1
[M+Na-2H]-	378.241446	186.7
[M]+	357.26623142	185.9
[M]-	357.26732858	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.274056

190.9

[M+Na]+

380.255998

196.8

[M-H]-

356.259504

197.7

[M+NH4]+

375.300603

206.7

[M+K]+

396.229938

191.7

[M+H-H2O]+

340.264040

183.9

[M+HCOO]-

402.264981

194.6

[M+CH3COO]-

416.280631

198.1

[M+Na-2H]-

378.241446

186.7

[M]+

357.26623142

185.9

[M]-

357.26732858

185.9

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

159325-45-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe