CID 507512

(4s)-5-[[(1s)-1-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-[[(2s)-2-hydroxy-2-phenyl-acetyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C30H39ClN4O7S
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)[C@H](C2=CC=CC=C2)O
InChI
InChI=1S/C30H39ClN4O7S/c1-18(2)16-23(29(41)35-24(17-43)27(39)32-15-14-19-8-6-7-11-21(19)31)34-28(40)22(12-13-25(36)37)33-30(42)26(38)20-9-4-3-5-10-20/h3-11,18,22-24,26,38,43H,12-17H2,1-2H3,(H,32,39)(H,33,42)(H,34,40)(H,35,41)(H,36,37)/t22-,23-,24-,26-/m0/s1
InChIKey
DPINMZYPUFUJLE-IGRGDXOOSA-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]-4-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.2228 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.23008 245.2
[M+Na]+ 657.21202 238.7
[M-H]- 633.21552 246.2
[M+NH4]+ 652.25662 243.4
[M+K]+ 673.18596 237.4
[M+H-H2O]+ 617.22006 236.9
[M+HCOO]- 679.22100 248.5
[M+CH3COO]- 693.23665 270.3
[M+Na-2H]- 655.19747 236.2
[M]+ 634.22225 248.7
[M]- 634.22335 248.7
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.