CID 507529

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

Structural Information

Molecular Formula
C27H36Cl2N6O8S
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)CC2C(=O)NC(=O)N2
InChI
InChI=1S/C27H36Cl2N6O8S/c1-13(2)9-18(25(41)33-20(12-44)23(39)30-8-7-14-3-4-15(28)10-16(14)29)32-24(40)17(5-6-22(37)38)31-21(36)11-19-26(42)35-27(43)34-19/h3-4,10,13,17-20,44H,5-9,11-12H2,1-2H3,(H,30,39)(H,31,36)(H,32,40)(H,33,41)(H,37,38)(H2,34,35,42,43)/t17-,18-,19?,20-/m0/s1
InChIKey
MOGRYYVPFRAMRD-DQTVCYTJSA-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-[[2-(2,5-dioxoimidazolidin-4-yl)acetyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.16925 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.17653 241.5
[M+Na]+ 697.15847 237.1
[M-H]- 673.16197 240.7
[M+NH4]+ 692.20307 238.6
[M+K]+ 713.13241 234.8
[M+H-H2O]+ 657.16651 236.2
[M+HCOO]- 719.16745 237.7
[M+CH3COO]- 733.18310 273.1
[M+Na-2H]- 695.14392 241.7
[M]+ 674.16870 246.8
[M]- 674.16980 246.8
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.