CID 507468

(4s)-4-(benzyloxycarbonylamino)-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
C30H38Cl2N4O7S
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
InChI
InChI=1S/C30H38Cl2N4O7S/c1-18(2)14-24(29(41)35-25(17-44)27(39)33-13-12-20-8-9-21(31)15-22(20)32)34-28(40)23(10-11-26(37)38)36-30(42)43-16-19-6-4-3-5-7-19/h3-9,15,18,23-25,44H,10-14,16-17H2,1-2H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,37,38)/t23-,24-,25-/m0/s1
InChIKey
IWKZDKGUZOYBQE-SDHOMARFSA-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]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.18384 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.19112 247.8
[M+Na]+ 691.17306 243.6
[M-H]- 667.17656 250.6
[M+NH4]+ 686.21766 246.9
[M+K]+ 707.14700 241.2
[M+H-H2O]+ 651.18110 240.9
[M+HCOO]- 713.18204 249.4
[M+CH3COO]- 727.19769 274.6
[M+Na-2H]- 689.15851 239.5
[M]+ 668.18329 255.9
[M]- 668.18439 255.9
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.