PubChemLite - Sp-876 (C20H25N3O10S)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](N(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)NCCC(=O)O

InChI

InChI=1S/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m0/s1

InChIKey

SRAHBOKVSSZEHQ-LSDHHAIUSA-N

Compound name

(2S)-2-[[4-[(2R)-2-(2-carboxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylbenzoyl]amino]pentanedioic 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]+	500.13335	206.3
[M+Na]+	522.11529	204.2
[M-H]-	498.11879	206.0
[M+NH4]+	517.15989	209.3
[M+K]+	538.08923	203.9
[M+H-H2O]+	482.12333	199.0
[M+HCOO]-	544.12427	213.2
[M+CH3COO]-	558.13992	234.5
[M+Na-2H]-	520.10074	202.1
[M]+	499.12552	207.0
[M]-	499.12662	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.13335

206.3

[M+Na]+

522.11529

204.2

[M-H]-

498.11879

206.0

[M+NH4]+

517.15989

209.3

[M+K]+

538.08923

203.9

[M+H-H2O]+

482.12333

199.0

[M+HCOO]-

544.12427

213.2

[M+CH3COO]-

558.13992

234.5

[M+Na-2H]-

520.10074

202.1

[M]+

499.12552

207.0

[M]-

499.12662

207.0

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

Sp-876

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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