CID 507593

(4s)-5-[(2s,4r)-2-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-4-hydroxy-pyrrolidin-1-yl]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C26H37ClN4O8S
SMILES
CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CS)C(=O)NCCC2=CC=CC=C2Cl)O
InChI
InChI=1S/C26H37ClN4O8S/c1-15(2)13-39-26(38)30-19(7-8-22(33)34)25(37)31-12-17(32)11-21(31)24(36)29-20(14-40)23(35)28-10-9-16-5-3-4-6-18(16)27/h3-6,15,17,19-21,32,40H,7-14H2,1-2H3,(H,28,35)(H,29,36)(H,30,38)(H,33,34)/t17-,19+,20+,21+/m1/s1
InChIKey
CHNJMMRWBCZPGK-HZEGPAAWSA-N
Compound name
(4S)-5-[(2S,4R)-2-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.2021 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.20938 235.6
[M+Na]+ 623.19132 231.7
[M-H]- 599.19482 236.6
[M+NH4]+ 618.23592 236.8
[M+K]+ 639.16526 230.4
[M+H-H2O]+ 583.19936 228.6
[M+HCOO]- 645.20030 238.0
[M+CH3COO]- 659.21595 259.5
[M+Na-2H]- 621.17677 225.4
[M]+ 600.20155 240.2
[M]- 600.20265 240.2
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.