CID 118753518

Chembl3542424

Structural Information

Molecular Formula
C40H39F3N8O11S
SMILES
C[C@H](C1=NC2=C(C=CC=N2)C(=O)N1C3=C(C=C(C=C3SC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)N)O)O)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)31(54)14-22-6-8-25(9-7-22)62-40(41,42)43)36-49-35-26(5-3-13-46-35)39(61)51(36)34-29(53)15-24(52)16-30(34)63-20-28(38(60)47-18-33(57)58)48-37(59)27(44)10-11-32(55)56/h2-9,12-13,15-17,21,27-28,52-53H,10-11,14,18-20,44H2,1H3,(H,47,60)(H,48,59)(H,55,56)(H,57,58)/t21-,27+,28+/m1/s1
InChIKey
MLSKLSUPBVTAAQ-MHWRTBLVSA-N
Compound name
(4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-3-[3,5-dihydroxy-2-[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]+ 897.248376 280.4
[M+Na]+ 919.230318 286.5
[M-H]- 895.233824 280.6
[M+NH4]+ 914.274923 283.5
[M+K]+ 935.204258 270.6
[M+H-H2O]+ 879.238360 258.0
[M+HCOO]- 941.239301 284.0
[M+CH3COO]- 955.254951 286.5
[M+Na-2H]- 917.215766 301.7
[M]+ 896.24055142 321.6
[M]- 896.24164858 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.