CID 118753344

Chembl3527549

Structural Information

Molecular Formula
C23H29N9O7S
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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

575.19104 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.