CID 507582

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

Structural Information

Molecular Formula
C31H41ClN4O7S
SMILES
CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)NCCC2=CC=CC=C2Cl
InChI
InChI=1S/C31H41ClN4O7S/c1-20(2)18-43-31(42)36-25(14-15-27(37)38)30(41)34-24(13-12-21-8-4-3-5-9-21)29(40)35-26(19-44)28(39)33-17-16-22-10-6-7-11-23(22)32/h3-11,20,24-26,44H,12-19H2,1-2H3,(H,33,39)(H,34,41)(H,35,40)(H,36,42)(H,37,38)/t24-,25-,26-/m0/s1
InChIKey
PFUMVJHLLUGKJV-GSDHBNRESA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.23846 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.24574 251.1
[M+Na]+ 671.22768 245.0
[M-H]- 647.23118 253.2
[M+NH4]+ 666.27228 249.6
[M+K]+ 687.20162 243.2
[M+H-H2O]+ 631.23572 242.0
[M+HCOO]- 693.23666 256.4
[M+CH3COO]- 707.25231 273.2
[M+Na-2H]- 669.21313 242.9
[M]+ 648.23791 257.1
[M]- 648.23901 257.1
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.