PubChemLite - Asp-7991 (C31H30N2O4)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC=CC2=CC=CC=C21)NC[C@H]3CN(C[C@@H]3C4=CC=CC=C4)C(=O)OC5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C31H30N2O4/c1-21(27-13-7-11-22-10-5-6-12-28(22)27)32-18-25-19-33(20-29(25)23-8-3-2-4-9-23)31(36)37-26-16-14-24(15-17-26)30(34)35/h2-17,21,25,29,32H,18-20H2,1H3,(H,34,35)/t21-,25+,29-/m1/s1

InChIKey

BJFBVTUZMDZDML-ZCAZLTSLSA-N

Compound name

4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic 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]+	495.22783	219.9
[M+Na]+	517.20977	221.3
[M-H]-	493.21327	229.6
[M+NH4]+	512.25437	225.5
[M+K]+	533.18371	215.6
[M+H-H2O]+	477.21781	208.2
[M+HCOO]-	539.21875	234.4
[M+CH3COO]-	553.23440	225.5
[M+Na-2H]-	515.19522	216.3
[M]+	494.22000	217.6
[M]-	494.22110	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.22783

219.9

[M+Na]+

517.20977

221.3

[M-H]-

493.21327

229.6

[M+NH4]+

512.25437

225.5

[M+K]+

533.18371

215.6

[M+H-H2O]+

477.21781

208.2

[M+HCOO]-

539.21875

234.4

[M+CH3COO]-

553.23440

225.5

[M+Na-2H]-

515.19522

216.3

[M]+

494.22000

217.6

[M]-

494.22110

217.6

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

Asp-7991

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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