CID 5278492

(3s)-3-acetamido-4-[[(1s)-1-[[(1s)-1-[[(1s)-1-[(2s,4r)-4-benzyloxy-2-[[2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C36H52N6O13S
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NC(CS)C(=O)O)OCC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C36H52N6O13S/c1-6-19(4)30(41-32(49)24(14-28(46)47)38-31(48)23(13-27(44)45)37-20(5)43)34(51)40-29(18(2)3)35(52)42-15-22(55-16-21-10-8-7-9-11-21)12-26(42)33(50)39-25(17-56)36(53)54/h7-11,18-19,22-26,29-30,56H,6,12-17H2,1-5H3,(H,37,43)(H,38,48)(H,39,50)(H,40,51)(H,41,49)(H,44,45)(H,46,47)(H,53,54)/t19?,22-,23+,24+,25?,26+,29+,30+/m1/s1
InChIKey
OXISGIFQZRWSIX-RSUMMZHXSA-N
Compound name
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

808.3313 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.33858 267.5
[M+Na]+ 831.32052 266.1
[M-H]- 807.32402 273.9
[M+NH4]+ 826.36512 270.5
[M+K]+ 847.29446 261.3
[M+H-H2O]+ 791.32856 246.1
[M+HCOO]- 853.32950 271.0
[M+CH3COO]- 867.34515 304.7
[M+Na-2H]- 829.30597 299.5
[M]+ 808.33075 307.0
[M]- 808.33185 307.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.