CID 6478284

Chembl329700

Structural Information

Molecular Formula
C33H44N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2C
InChI
InChI=1S/C33H44N4O7/c1-5-43-30(39)18-16-26(15-17-29(34)38)35-31(40)28(20-24-12-7-6-8-13-24)36-32(41)27(19-22(2)3)37-33(42)44-21-25-14-10-9-11-23(25)4/h6-14,16,18,22,26-28H,5,15,17,19-21H2,1-4H3,(H2,34,38)(H,35,40)(H,36,41)(H,37,42)/b18-16+/t26-,27-,28-/m0/s1
InChIKey
JZQBJHJXDNOGGV-CEVLXHJCSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylphenyl)methoxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

608.321 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.32828 252.2
[M+Na]+ 631.31022 246.1
[M-H]- 607.31372 255.0
[M+NH4]+ 626.35482 238.9
[M+K]+ 647.28416 246.5
[M+H-H2O]+ 591.31826 240.8
[M+HCOO]- 653.31920 223.5
[M+CH3COO]- 667.33485 273.3
[M+Na-2H]- 629.29567 241.6
[M]+ 608.32045 253.9
[M]- 608.32155 253.9
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.