CID 6478196

Benzyl n-[(1s)-1-[[(1s)-2-[[(e,1s)-1-(3-amino-3-oxo-propyl)-4-methoxyimino-but-2-enyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate

Structural Information

Molecular Formula
C31H41N5O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/C=NOC)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C31H41N5O6/c1-22(2)19-26(36-31(40)42-21-24-13-8-5-9-14-24)30(39)35-27(20-23-11-6-4-7-12-23)29(38)34-25(16-17-28(32)37)15-10-18-33-41-3/h4-15,18,22,25-27H,16-17,19-21H2,1-3H3,(H2,32,37)(H,34,38)(H,35,39)(H,36,40)/b15-10+,33-18?/t25-,26+,27+/m1/s1
InChIKey
CDKKPYBQVXLSDF-JNPRKNTLSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-methoxyimino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

579.30566 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.31294 244.3
[M+Na]+ 602.29488 238.2
[M-H]- 578.29838 248.4
[M+NH4]+ 597.33948 244.6
[M+K]+ 618.26882 238.2
[M+H-H2O]+ 562.30292 232.1
[M+HCOO]- 624.30386 263.0
[M+CH3COO]- 638.31951 270.7
[M+Na-2H]- 600.28033 237.2
[M]+ 579.30511 245.1
[M]- 579.30621 245.1
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.