CID 503486

(4s)-4-(tert-butoxycarbonylamino)-5-[[(1s)-1-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C27H41ClN4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C27H41ClN4O7S/c1-16(2)14-20(30-24(36)19(10-11-22(33)34)32-26(38)39-27(3,4)5)25(37)31-21(15-40)23(35)29-13-12-17-8-6-7-9-18(17)28/h6-9,16,19-21,40H,10-15H2,1-5H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)(H,33,34)/t19-,20-,21-/m0/s1
InChIKey
JUNILPPLMPRAMQ-ACRUOGEOSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-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

1
References

0
Patents

600.23846 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.24574 231.8
[M+Na]+ 623.22768 245.4
[M-H]- 599.23118 242.7
[M+NH4]+ 618.27228 243.3
[M+K]+ 639.20162 241.1
[M+H-H2O]+ 583.23572 232.6
[M+HCOO]- 645.23666 223.3
[M+CH3COO]- 659.25231 265.5
[M+Na-2H]- 621.21313 231.7
[M]+ 600.23791 227.8
[M]- 600.23901 227.8
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.