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 227.7
[M+Na]+ 598.18026 234.7
[M+NH4]+ 593.22486 232.2
[M+K]+ 614.15420 228.9
[M-H]- 574.18376 225.8
[M+Na-2H]- 596.16571 241.9
[M]+ 575.19049 230.2
[M]- 575.19159 230.2
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.