CID 118753516

Chembl3542422

Structural Information

Molecular Formula
C40H39F3N8O11S
SMILES
C[C@H](C1=NC2=C(C=CC=N2)C(=O)N1C3=CC(=C(C(=C3)SC[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(53)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)24-15-29(52)34(58)30(16-24)63-20-28(38(60)47-18-33(56)57)48-37(59)27(44)10-11-32(54)55/h2-9,12-13,15-17,21,27-28,52,58H,10-11,14,18-20,44H2,1H3,(H,47,60)(H,48,59)(H,54,55)(H,56,57)/t21-,27+,28+/m1/s1
InChIKey
PHWRRUIFSIJEQI-MHWRTBLVSA-N
Compound name
(4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2,3-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 201.9
[M+Na]+ 919.23032 210.3
[M+NH4]+ 914.27492 209.0
[M+K]+ 935.20426 211.2
[M-H]- 895.23382 204.1
[M+Na-2H]- 917.21577 230.0
[M]+ 896.24055 206.9
[M]- 896.24165 206.9
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.