PubChemLite - Schembl9844793 (C27H27N5O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN2C=C(C3=C2N=C(NC3=O)N)CCC4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C27H27N5O6/c28-27-30-23-22(25(36)31-27)19(15-32(23)14-17-4-2-1-3-5-17)11-8-16-6-9-18(10-7-16)24(35)29-20(26(37)38)12-13-21(33)34/h1-7,9-10,15,20H,8,11-14H2,(H,29,35)(H,33,34)(H,37,38)(H3,28,30,31,36)/t20-/m0/s1

InChIKey

RXMOUCBSRHJOCG-FQEVSTJZSA-N

Compound name

(2S)-2-[[4-[2-(2-amino-7-benzyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]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]+	518.20338	219.3
[M+Na]+	540.18532	222.6
[M-H]-	516.18882	222.6
[M+NH4]+	535.22992	220.1
[M+K]+	556.15926	217.3
[M+H-H2O]+	500.19336	208.4
[M+HCOO]-	562.19430	232.9
[M+CH3COO]-	576.20995	245.0
[M+Na-2H]-	538.17077	217.1
[M]+	517.19555	220.0
[M]-	517.19665	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.20338

219.3

[M+Na]+

540.18532

222.6

[M-H]-

516.18882

222.6

[M+NH4]+

535.22992

220.1

[M+K]+

556.15926

217.3

[M+H-H2O]+

500.19336

208.4

[M+HCOO]-

562.19430

232.9

[M+CH3COO]-

576.20995

245.0

[M+Na-2H]-

538.17077

217.1

[M]+

517.19555

220.0

[M]-

517.19665

220.0

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

Schembl9844793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe