CID 487910

Chembl444346

Structural Information

Molecular Formula
C25H35F2N3O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C25H35F2N3O7/c1-5-15(4)20(30-25(36)37-13-16-9-7-6-8-10-16)23(33)29-18(11-14(2)3)22(32)28-17(12-19(26)27)21(31)24(34)35/h6-10,14-15,17-20H,5,11-13H2,1-4H3,(H,28,32)(H,29,33)(H,30,36)(H,34,35)/t15-,17-,18-,20-/m0/s1
InChIKey
IXLOEMUNKMDCDV-CAIZAGQASA-N
Compound name
(3S)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

527.2443 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.25158 213.7
[M+Na]+ 550.23352 229.7
[M-H]- 526.23702 226.0
[M+NH4]+ 545.27812 228.2
[M+K]+ 566.20746 223.8
[M+H-H2O]+ 510.24156 215.7
[M+HCOO]- 572.24250 202.9
[M+CH3COO]- 586.25815 254.8
[M+Na-2H]- 548.21897 208.8
[M]+ 527.24375 205.4
[M]- 527.24485 205.4
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.