CID 507539

(4s)-4-(allylcarbamoylamino)-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
C26H38ClN5O6S
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)NCC=C
InChI
InChI=1S/C26H38ClN5O6S/c1-4-12-29-26(38)32-19(9-10-22(33)34)24(36)30-20(14-16(2)3)25(37)31-21(15-39)23(35)28-13-11-17-7-5-6-8-18(17)27/h4-8,16,19-21,39H,1,9-15H2,2-3H3,(H,28,35)(H,30,36)(H,31,37)(H,33,34)(H2,29,32,38)/t19-,20-,21-/m0/s1
InChIKey
MIMJXXFPQMJGNT-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]-5-oxo-4-(prop-2-enylcarbamoylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.22314 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.23042 238.9
[M+Na]+ 606.21236 233.7
[M-H]- 582.21586 245.6
[M+NH4]+ 601.25696 243.5
[M+K]+ 622.18630 231.4
[M+H-H2O]+ 566.22040 230.5
[M+HCOO]- 628.22134 224.6
[M+CH3COO]- 642.23699 265.7
[M+Na-2H]- 604.19781 229.6
[M]+ 583.22259 242.3
[M]- 583.22369 242.3
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.