CID 118753519

Chembl3542425

Structural Information

Molecular Formula
C40H39F3N8O11S
SMILES
C[C@H](C1=NC2=C(C=CC=N2)C(=O)N1C3=CC(=C(C=C3O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)N)N(CC4=CN=CC=C4)C(=O)CC5=CC=C(C=C5)OC(F)(F)F
InChI
InChI=1S/C40H39F3N8O11S/c1-21(50(19-23-4-2-12-45-17-23)32(54)14-22-6-8-24(9-7-22)62-40(41,42)43)36-49-35-25(5-3-13-46-35)39(61)51(36)28-15-31(30(53)16-29(28)52)63-20-27(38(60)47-18-34(57)58)48-37(59)26(44)10-11-33(55)56/h2-9,12-13,15-17,21,26-27,52-53H,10-11,14,18-20,44H2,1H3,(H,47,60)(H,48,59)(H,55,56)(H,57,58)/t21-,26+,27+/m1/s1
InChIKey
KGJXRJIRVNBVMR-AIGMYPEUSA-N
Compound name
(4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2,4-dihydroxy-5-[4-oxo-2-[(1R)-1-[pyridin-3-ylmethyl-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]ethyl]pyrido[2,3-d]pyrimidin-3-yl]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

896.2411 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.24838 280.4
[M+Na]+ 919.23032 286.5
[M-H]- 895.23382 280.6
[M+NH4]+ 914.27492 283.5
[M+K]+ 935.20426 270.6
[M+H-H2O]+ 879.23836 258.0
[M+HCOO]- 941.23930 284.0
[M+CH3COO]- 955.25495 286.5
[M+Na-2H]- 917.21577 301.7
[M]+ 896.24055 321.6
[M]- 896.24165 321.6
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.