PubChemLite - Cgs 21680 (C23H29N7O6)

Structural Information

Molecular Formula

SMILES

CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC(=O)O)N)O)O

InChI

InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1

InChIKey

PAOANWZGLPPROA-RQXXJAGISA-N

Compound name

3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic 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]+	500.22521	218.4
[M+Na]+	522.20715	225.0
[M+NH4]+	517.25175	218.8
[M+K]+	538.18109	227.7
[M-H]-	498.21065	220.3
[M+Na-2H]-	520.19260	218.3
[M]+	499.21738	219.0
[M]-	499.21848	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.22521

218.4

[M+Na]+

522.20715

225.0

[M+NH4]+

517.25175

218.8

[M+K]+

538.18109

227.7

[M-H]-

498.21065

220.3

[M+Na-2H]-

520.19260

218.3

[M]+

499.21738

219.0

[M]-

499.21848

219.0

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

Cgs 21680

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe