CID 507573

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

Structural Information

Molecular Formula
C26H39ClN4O7S
SMILES
CCC[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C26H39ClN4O7S/c1-4-7-19(29-25(36)20(10-11-22(32)33)31-26(37)38-14-16(2)3)24(35)30-21(15-39)23(34)28-13-12-17-8-5-6-9-18(17)27/h5-6,8-9,16,19-21,39H,4,7,10-15H2,1-3H3,(H,28,34)(H,29,36)(H,30,35)(H,31,37)(H,32,33)/t19-,20-,21-/m0/s1
InChIKey
UNTSVOBUBSYWAO-ACRUOGEOSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.2228 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.23008 237.9
[M+Na]+ 609.21202 233.1
[M-H]- 585.21552 246.0
[M+NH4]+ 604.25662 247.3
[M+K]+ 625.18596 231.7
[M+H-H2O]+ 569.22006 229.8
[M+HCOO]- 631.22100 228.1
[M+CH3COO]- 645.23665 263.1
[M+Na-2H]- 607.19747 228.3
[M]+ 586.22225 231.5
[M]- 586.22335 231.5
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.