CID 507541

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

Structural Information

Molecular Formula
C30H39Cl2N5O6S
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)NCC2=CC=CC=C2
InChI
InChI=1S/C30H39Cl2N5O6S/c1-18(2)14-24(29(42)36-25(17-44)27(40)33-13-12-20-8-9-21(31)15-22(20)32)35-28(41)23(10-11-26(38)39)37-30(43)34-16-19-6-4-3-5-7-19/h3-9,15,18,23-25,44H,10-14,16-17H2,1-2H3,(H,33,40)(H,35,41)(H,36,42)(H,38,39)(H2,34,37,43)/t23-,24-,25-/m0/s1
InChIKey
JUQDVPNCZZHQME-SDHOMARFSA-N
Compound name
(4S)-4-(benzylcarbamoylamino)-5-[[(2S)-1-[[(2R)-1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

667.1998 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.20708 250.1
[M+Na]+ 690.18902 245.3
[M-H]- 666.19252 252.7
[M+NH4]+ 685.23362 249.0
[M+K]+ 706.16296 242.5
[M+H-H2O]+ 650.19706 242.9
[M+HCOO]- 712.19800 252.4
[M+CH3COO]- 726.21365 277.8
[M+Na-2H]- 688.17447 242.1
[M]+ 667.19925 256.1
[M]- 667.20035 256.1
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.