CID 6478178

Chembl320456

Structural Information

Molecular Formula
C32H43N5O7
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(=O)N(C)OC)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C32H43N5O7/c1-22(2)19-26(36-32(42)44-21-24-13-9-6-10-14-24)31(41)35-27(20-23-11-7-5-8-12-23)30(40)34-25(15-17-28(33)38)16-18-29(39)37(3)43-4/h5-14,16,18,22,25-27H,15,17,19-21H2,1-4H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,42)/b18-16+/t25-,26-,27-/m0/s1
InChIKey
VXRKLUPPHZBGCE-MQYZGGMBSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-[methoxy(methyl)amino]-1,7-dioxohept-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

609.3162 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.32348 250.6
[M+Na]+ 632.30542 243.4
[M-H]- 608.30892 254.6
[M+NH4]+ 627.35002 241.9
[M+K]+ 648.27936 245.8
[M+H-H2O]+ 592.31346 238.7
[M+HCOO]- 654.31440 221.6
[M+CH3COO]- 668.33005 277.2
[M+Na-2H]- 630.29087 241.3
[M]+ 609.31565 252.0
[M]- 609.31675 252.0
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.