PubChemLite - 4-mapc (C22H35NO3)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)N4C)C)C)C(=O)O

InChI

InChI=1S/C22H35NO3/c1-13(20(25)26)15-6-7-16-14-5-8-18-22(3,12-10-19(24)23(18)4)17(14)9-11-21(15,16)2/h13-18H,5-12H2,1-4H3,(H,25,26)/t13-,14-,15+,16-,17-,18+,21+,22+/m0/s1

InChIKey

SXZYCRORGALMIH-VNKQRKCFSA-N

Compound name

(2S)-2-[(1R,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propanoic acid

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]+	362.26898	191.3
[M+Na]+	384.25092	194.7
[M-H]-	360.25442	192.2
[M+NH4]+	379.29552	210.4
[M+K]+	400.22486	189.8
[M+H-H2O]+	344.25896	185.0
[M+HCOO]-	406.25990	195.3
[M+CH3COO]-	420.27555	218.0
[M+Na-2H]-	382.23637	187.1
[M]+	361.26115	183.9
[M]-	361.26225	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.26898

191.3

[M+Na]+

384.25092

194.7

[M-H]-

360.25442

192.2

[M+NH4]+

379.29552

210.4

[M+K]+

400.22486

189.8

[M+H-H2O]+

344.25896

185.0

[M+HCOO]-

406.25990

195.3

[M+CH3COO]-

420.27555

218.0

[M+Na-2H]-

382.23637

187.1

[M]+

361.26115

183.9

[M]-

361.26225

183.9

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

4-mapc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe