CID 507424

(4s)-4-(isobutoxycarbonylamino)-5-[[(1s)-3-methyl-1-[[(1r)-2-oxo-1-(sulfanylmethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethylamino]ethyl]carbamoyl]butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C28H41F3N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1C(F)(F)F)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C28H41F3N4O7S/c1-16(2)13-21(33-25(39)20(9-10-23(36)37)35-27(41)42-14-17(3)4)26(40)34-22(15-43)24(38)32-12-11-18-7-5-6-8-19(18)28(29,30)31/h5-8,16-17,20-22,43H,9-15H2,1-4H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,37)/t20-,21-,22-/m0/s1
InChIKey
YOCSXZBOOPKSTO-FKBYEOEOSA-N
Compound name
(4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-sulfanyl-1-[2-[2-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.26483 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.27211 236.3
[M+Na]+ 657.25405 249.6
[M-H]- 633.25755 247.4
[M+NH4]+ 652.29865 248.7
[M+K]+ 673.22799 246.8
[M+H-H2O]+ 617.26209 236.8
[M+HCOO]- 679.26303 224.1
[M+CH3COO]- 693.27868 273.2
[M+Na-2H]- 655.23950 227.6
[M]+ 634.26428 227.1
[M]- 634.26538 227.1
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.