PubChemLite - Chembl3527549 (C23H29N9O7S)

Structural Information

Molecular Formula

SMILES

CC1=CNC(=C(C1=O)C)CN2C=NC3=C2N=C(N=C3SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)N

InChI

InChI=1S/C23H29N9O7S/c1-10-5-26-13(11(2)18(10)36)7-32-9-28-17-19(32)30-23(25)31-21(17)40-8-14(20(37)27-6-16(34)35)29-15(33)4-3-12(24)22(38)39/h5,9,12,14H,3-4,6-8,24H2,1-2H3,(H,26,36)(H,27,37)(H,29,33)(H,34,35)(H,38,39)(H2,25,30,31)/t12-,14-/m0/s1

InChIKey

BYFHBBATFYWREY-JSGCOSHPSA-N

Compound name

(2S)-2-amino-5-[[(2R)-3-[2-amino-9-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]purin-6-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic 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]+	576.19832	231.8
[M+Na]+	598.18026	236.5
[M-H]-	574.18376	225.7
[M+NH4]+	593.22486	233.1
[M+K]+	614.15420	228.0
[M+H-H2O]+	558.18830	212.7
[M+HCOO]-	620.18924	234.5
[M+CH3COO]-	634.20489	261.2
[M+Na-2H]-	596.16571	243.0
[M]+	575.19049	261.6
[M]-	575.19159	261.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.19832

231.8

[M+Na]+

598.18026

236.5

[M-H]-

574.18376

225.7

[M+NH4]+

593.22486

233.1

[M+K]+

614.15420

228.0

[M+H-H2O]+

558.18830

212.7

[M+HCOO]-

620.18924

234.5

[M+CH3COO]-

634.20489

261.2

[M+Na-2H]-

596.16571

243.0

[M]+

575.19049

261.6

[M]-

575.19159

261.6

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

Chembl3527549

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe