CID 52940547

Chembl1235987

Structural Information

Molecular Formula
C32H41F4N5O13P2S
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)NCCCCCC(=O)N[C@H](CS)C(=O)N)NC(=O)[C@@H](CC(=O)O)NC(=O)CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O
InChI
InChI=1S/C32H41F4N5O13P2S/c33-31(34,55(49,50)51)20-9-5-18(6-10-20)14-22(29(47)38-13-3-1-2-4-25(42)40-24(17-57)28(37)46)41-30(48)23(16-27(44)45)39-26(43)15-19-7-11-21(12-8-19)32(35,36)56(52,53)54/h5-12,22-24,57H,1-4,13-17H2,(H2,37,46)(H,38,47)(H,39,43)(H,40,42)(H,41,48)(H,44,45)(H2,49,50,51)(H2,52,53,54)/t22-,23+,24+/m0/s1
InChIKey
JNKZDIBIDJQPGC-RBZQAINGSA-N
Compound name
(3R)-4-[[(2S)-1-[[6-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[2-[4-[difluoro(phosphono)methyl]phenyl]acetyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

873.1833 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.19058 260.9
[M+Na]+ 896.17252 265.8
[M-H]- 872.17602 267.8
[M+NH4]+ 891.21712 264.9
[M+K]+ 912.14646 255.9
[M+H-H2O]+ 856.18056 241.0
[M+HCOO]- 918.18150 266.0
[M+CH3COO]- 932.19715 305.6
[M+Na-2H]- 894.15797 291.7
[M]+ 873.18275 287.0
[M]- 873.18385 287.0
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.