CID 6478658

(4s)-5-[[(1s)-1-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-[[(e)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C31H38ClN5O8S
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=C/C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C31H38ClN5O8S/c1-19(2)17-25(31(43)36-26(18-46)29(41)33-16-15-21-5-3-4-6-23(21)32)35-30(42)24(12-14-28(39)40)34-27(38)13-9-20-7-10-22(11-8-20)37(44)45/h3-11,13,19,24-26,46H,12,14-18H2,1-2H3,(H,33,41)(H,34,38)(H,35,42)(H,36,43)(H,39,40)/b13-9+/t24-,25-,26-/m0/s1
InChIKey
LAGFDFULTIKUEC-RPLOPFQRSA-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-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.21295 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.22023 247.7
[M+Na]+ 698.20217 262.2
[M-H]- 674.20567 259.4
[M+NH4]+ 693.24677 260.0
[M+K]+ 714.17611 256.2
[M+H-H2O]+ 658.21021 243.0
[M+HCOO]- 720.21115 241.2
[M+CH3COO]- 734.22680 270.0
[M+Na-2H]- 696.18762 238.7
[M]+ 675.21240 237.6
[M]- 675.21350 237.6
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.