CID 497445

Chembl115495

Structural Information

Molecular Formula
C26H30F2N2O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)C(C1=CC=C(C=C1)OC)OC2=CC=CC=C2
InChI
InChI=1S/C26H30F2N2O7/c1-15(2)13-20(24(32)29-19(14-21(27)28)22(31)26(34)35)30-25(33)23(37-18-7-5-4-6-8-18)16-9-11-17(36-3)12-10-16/h4-12,15,19-21,23H,13-14H2,1-3H3,(H,29,32)(H,30,33)(H,34,35)/t19-,20-,23?/m0/s1
InChIKey
VSPFPBPROGTMGI-ZXTYOHMPSA-N
Compound name
(3S)-5,5-difluoro-3-[[(2S)-2-[[2-(4-methoxyphenyl)-2-phenoxyacetyl]amino]-4-methylpentanoyl]amino]-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

520.2021 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.20938 221.5
[M+Na]+ 543.19132 219.2
[M-H]- 519.19482 222.0
[M+NH4]+ 538.23592 224.0
[M+K]+ 559.16526 219.6
[M+H-H2O]+ 503.19936 210.1
[M+HCOO]- 565.20030 233.4
[M+CH3COO]- 579.21595 250.1
[M+Na-2H]- 541.17677 212.3
[M]+ 520.20155 221.1
[M]- 520.20265 221.1
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.