CID 507711

4-[2-[[(2s)-4,4-difluoro-2-[[(2s)-2-(indoline-2-carbonylamino)-4-methyl-pentanoyl]amino]butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C28H32F4N4O5
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCC1=C(C=C(C=C1F)C(=O)O)F)NC(=O)C2CC3=CC=CC=C3N2
InChI
InChI=1S/C28H32F4N4O5/c1-14(2)9-21(35-27(39)22-12-15-5-3-4-6-20(15)34-22)26(38)36-23(13-24(31)32)25(37)33-8-7-17-18(29)10-16(28(40)41)11-19(17)30/h3-6,10-11,14,21-24,34H,7-9,12-13H2,1-2H3,(H,33,37)(H,35,39)(H,36,38)(H,40,41)/t21-,22?,23-/m0/s1
InChIKey
XXPKNWDFMGRXSP-LIMDNCRJSA-N
Compound name
4-[2-[[(2S)-2-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.2309 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.23818 233.7
[M+Na]+ 603.22012 232.4
[M-H]- 579.22362 230.8
[M+NH4]+ 598.26472 235.2
[M+K]+ 619.19406 229.2
[M+H-H2O]+ 563.22816 221.8
[M+HCOO]- 625.22910 240.7
[M+CH3COO]- 639.24475 263.1
[M+Na-2H]- 601.20557 222.6
[M]+ 580.23035 227.3
[M]- 580.23145 227.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.