CID 492549

Chembl2371297

Structural Information

Molecular Formula
C23H31F2N3O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C23H31F2N3O7/c1-4-13(3)18(28-23(34)35-12-14-9-7-6-8-10-14)21(31)26-15(5-2)20(30)27-16(11-17(24)25)19(29)22(32)33/h6-10,13,15-18H,4-5,11-12H2,1-3H3,(H,26,31)(H,27,30)(H,28,34)(H,32,33)/t13-,15-,16-,18-/m0/s1
InChIKey
BXKXYIOYBZNRBR-MBGYTDRXSA-N
Compound name
(3S)-5,5-difluoro-3-[[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

499.213 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.22028 217.8
[M+Na]+ 522.20222 223.8
[M-H]- 498.20572 219.6
[M+NH4]+ 517.24682 221.0
[M+K]+ 538.17616 216.1
[M+H-H2O]+ 482.21026 207.3
[M+HCOO]- 544.21120 200.3
[M+CH3COO]- 558.22685 248.3
[M+Na-2H]- 520.18767 207.4
[M]+ 499.21245 199.4
[M]- 499.21355 199.4
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.