PubChemLite - 2138507-49-8 (C24H25NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H25NO4/c26-22(27)24-12-6-5-7-16(24)13-25(15-24)23(28)29-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-4,8-11,16,21H,5-7,12-15H2,(H,26,27)/t16-,24-/m0/s1

InChIKey

SQXAMZGYCSFLRF-FYSMJZIKSA-N

Compound name

(3aR,7aR)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-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]+	392.18562	195.3
[M+Na]+	414.16756	199.8
[M-H]-	390.17106	201.1
[M+NH4]+	409.21216	212.2
[M+K]+	430.14150	194.3
[M+H-H2O]+	374.17560	187.4
[M+HCOO]-	436.17654	207.2
[M+CH3COO]-	450.19219	203.3
[M+Na-2H]-	412.15301	193.3
[M]+	391.17779	192.8
[M]-	391.17889	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.18562

195.3

[M+Na]+

414.16756

199.8

[M-H]-

390.17106

201.1

[M+NH4]+

409.21216

212.2

[M+K]+

430.14150

194.3

[M+H-H2O]+

374.17560

187.4

[M+HCOO]-

436.17654

207.2

[M+CH3COO]-

450.19219

203.3

[M+Na-2H]-

412.15301

193.3

[M]+

391.17779

192.8

[M]-

391.17889

192.8

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

2138507-49-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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