CID 507469

(4s)-5-[[(1s)-1-[[(1r)-2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-[(3-methoxycarbonylphenyl)methoxycarbonylamino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C32H40Cl2N4O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=C(C=C(C=C1)Cl)Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC2=CC(=CC=C2)C(=O)OC
InChI
InChI=1S/C32H40Cl2N4O9S/c1-18(2)13-25(30(43)37-26(17-48)28(41)35-12-11-20-7-8-22(33)15-23(20)34)36-29(42)24(9-10-27(39)40)38-32(45)47-16-19-5-4-6-21(14-19)31(44)46-3/h4-8,14-15,18,24-26,48H,9-13,16-17H2,1-3H3,(H,35,41)(H,36,42)(H,37,43)(H,38,45)(H,39,40)/t24-,25-,26-/m0/s1
InChIKey
QZIIRLJVLSASFJ-GSDHBNRESA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(3-methoxycarbonylphenyl)methoxycarbonylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.18933 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.19661 256.8
[M+Na]+ 749.17855 251.8
[M-H]- 725.18205 259.6
[M+NH4]+ 744.22315 263.4
[M+K]+ 765.15249 251.6
[M+H-H2O]+ 709.18659 250.1
[M+HCOO]- 771.18753 242.6
[M+CH3COO]- 785.20318 285.0
[M+Na-2H]- 747.16400 247.5
[M]+ 726.18878 267.4
[M]- 726.18988 267.4
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.