CID 487923

3-({(2r)-2-[n-((1s)-1-{n-[(1s)-1-(2,2-difluoroethyl)-2-carboxy-2-oxoethyl]carbamoyl}-3-methylbutyl)carbamoyl]indolin-2-yl}methyl)benzoic acid

Structural Information

Molecular Formula
C28H31F2N3O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)[C@]1(CC2=CC=CC=C2N1)CC3=CC(=CC=C3)C(=O)O
InChI
InChI=1S/C28H31F2N3O7/c1-15(2)10-21(24(35)31-20(12-22(29)30)23(34)26(38)39)32-27(40)28(14-18-7-3-4-9-19(18)33-28)13-16-6-5-8-17(11-16)25(36)37/h3-9,11,15,20-22,33H,10,12-14H2,1-2H3,(H,31,35)(H,32,40)(H,36,37)(H,38,39)/t20-,21-,28+/m0/s1
InChIKey
RVZPNIIUZNJTDJ-YHGPEZAFSA-N
Compound name
3-[[(2R)-2-[[(2S)-1-[[(2S)-1-carboxy-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-1,3-dihydroindol-2-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

559.213 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.22028 227.1
[M+Na]+ 582.20222 224.8
[M-H]- 558.20572 225.1
[M+NH4]+ 577.24682 230.2
[M+K]+ 598.17616 223.7
[M+H-H2O]+ 542.21026 218.5
[M+HCOO]- 604.21120 233.2
[M+CH3COO]- 618.22685 252.9
[M+Na-2H]- 580.18767 218.4
[M]+ 559.21245 223.0
[M]- 559.21355 223.0
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.