CID 507410

(4s)-4-(tert-butoxycarbonylamino)-5-[[(1s)-1-[[(1s)-3,3-difluoro-1-(phenethylcarbamoyl)propyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C28H42F2N4O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C28H42F2N4O7/c1-17(2)15-20(32-25(38)19(11-12-23(35)36)34-27(40)41-28(3,4)5)26(39)33-21(16-22(29)30)24(37)31-14-13-18-9-7-6-8-10-18/h6-10,17,19-22H,11-16H2,1-5H3,(H,31,37)(H,32,38)(H,33,39)(H,34,40)(H,35,36)/t19-,20-,21-/m0/s1
InChIKey
WGKKUVXRSVXPIQ-ACRUOGEOSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.3022 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.30948 221.8
[M+Na]+ 607.29142 237.6
[M-H]- 583.29492 236.3
[M+NH4]+ 602.33602 235.2
[M+K]+ 623.26536 232.7
[M+H-H2O]+ 567.29946 223.2
[M+HCOO]- 629.30040 211.3
[M+CH3COO]- 643.31605 266.6
[M+Na-2H]- 605.27687 215.5
[M]+ 584.30165 212.6
[M]- 584.30275 212.6
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.