PubChemLite - Chembl3526318 (C24H31N9O7S)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C(=C1OC)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/C24H31N9O7S/c1-11-6-27-14(12(2)19(11)40-3)8-33-10-29-18-20(33)31-24(26)32-22(18)41-9-15(21(37)28-7-17(35)36)30-16(34)5-4-13(25)23(38)39/h6,10,13,15H,4-5,7-9,25H2,1-3H3,(H,28,37)(H,30,34)(H,35,36)(H,38,39)(H2,26,31,32)/t13-,15-/m0/s1

InChIKey

HCWKFWHRTPRJCB-ZFWWWQNUSA-N

Compound name

(2S)-2-amino-5-[[(2R)-3-[2-amino-9-[(4-methoxy-3,5-dimethylpyridin-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]+	590.21398	236.3
[M+Na]+	612.19592	241.4
[M-H]-	588.19942	230.3
[M+NH4]+	607.24052	237.7
[M+K]+	628.16986	232.0
[M+H-H2O]+	572.20396	220.4
[M+HCOO]-	634.20490	239.1
[M+CH3COO]-	648.22055	265.8
[M+Na-2H]-	610.18137	247.7
[M]+	589.20615	266.5
[M]-	589.20725	266.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.21398

236.3

[M+Na]+

612.19592

241.4

[M-H]-

588.19942

230.3

[M+NH4]+

607.24052

237.7

[M+K]+

628.16986

232.0

[M+H-H2O]+

572.20396

220.4

[M+HCOO]-

634.20490

239.1

[M+CH3COO]-

648.22055

265.8

[M+Na-2H]-

610.18137

247.7

[M]+

589.20615

266.5

[M]-

589.20725

266.5

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

Chembl3526318

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe