CID 470816

Qc-asn-phe- .psi.[(r,s)-cis-epoxide]gly-ile

Structural Information

Molecular Formula
C34H40N6O8
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)CNC(=O)C[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C34H40N6O8/c1-3-19(2)30(34(46)47)40-29(43)18-36-28(42)17-26-31(48-26)24(15-20-9-5-4-6-10-20)38-33(45)25(16-27(35)41)39-32(44)23-14-13-21-11-7-8-12-22(21)37-23/h4-14,19,24-26,30-31H,3,15-18H2,1-2H3,(H2,35,41)(H,36,42)(H,38,45)(H,39,44)(H,40,43)(H,46,47)/t19-,24-,25-,26-,30-,31+/m0/s1
InChIKey
LSTYTDVACFKFIL-PMGRPFFSSA-N
Compound name
(2S,3S)-2-[[2-[[2-[(2S,3R)-3-[(1S)-1-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-phenylethyl]oxiran-2-yl]acetyl]amino]acetyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.2908 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.29808 239.2
[M+Na]+ 683.28002 243.2
[M-H]- 659.28352 241.3
[M+NH4]+ 678.32462 242.8
[M+K]+ 699.25396 236.3
[M+H-H2O]+ 643.28806 218.3
[M+HCOO]- 705.28900 244.2
[M+CH3COO]- 719.30465 284.4
[M+Na-2H]- 681.26547 270.7
[M]+ 660.29025 276.5
[M]- 660.29135 276.5
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.