(2s,3as,7as)-1-{[(9h-fluoren-9-yl)methoxy]carbonyl}-octahydro-1h-indole-2-carboxylic acid (C24H25NO4)

Structural Information

Molecular Formula

SMILES

C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O

InChI

InChI=1S/C24H25NO4/c26-23(27)22-13-15-7-1-6-12-21(15)25(22)24(28)29-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,15,20-22H,1,6-7,12-14H2,(H,26,27)/t15-,21-,22-/m0/s1

InChIKey

JBZXLQHJZHITMW-RXYZOABWSA-N

Compound name

(2S,3aS,7aS)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic 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]+	392.185616	193.9
[M+Na]+	414.167558	198.0
[M-H]-	390.171064	199.7
[M+NH4]+	409.212163	209.0
[M+K]+	430.141498	192.6
[M+H-H2O]+	374.175600	186.4
[M+HCOO]-	436.176541	205.8
[M+CH3COO]-	450.192191	201.9
[M+Na-2H]-	412.153006	190.3
[M]+	391.17779142	191.5
[M]-	391.17888858	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.185616

193.9

[M+Na]+

414.167558

198.0

[M-H]-

390.171064

199.7

[M+NH4]+

409.212163

209.0

[M+K]+

430.141498

192.6

[M+H-H2O]+

374.175600

186.4

[M+HCOO]-

436.176541

205.8

[M+CH3COO]-

450.192191

201.9

[M+Na-2H]-

412.153006

190.3

[M]+

391.17779142

191.5

[M]-

391.17888858

191.5

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

(2s,3as,7as)-1-{[(9h-fluoren-9-yl)methoxy]carbonyl}-octahydro-1h-indole-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe