CID 6478245

Chembl319934

Structural Information

Molecular Formula
C27H40N4O7
SMILES
CC[C@@H](C(=O)N[C@@H](CCC(=O)N)/C=C/C(=O)OCC)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C27H40N4O7/c1-5-21(25(34)29-20(12-14-23(28)32)13-15-24(33)37-6-2)30-26(35)22(16-18(3)4)31-27(36)38-17-19-10-8-7-9-11-19/h7-11,13,15,18,20-22H,5-6,12,14,16-17H2,1-4H3,(H2,28,32)(H,29,34)(H,30,35)(H,31,36)/b15-13+/t20-,21-,22-/m0/s1
InChIKey
BBFAFVLGAKFSLG-JKCGXOLOSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.2897 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.29698 220.1
[M+Na]+ 555.27892 237.6
[M-H]- 531.28242 232.1
[M+NH4]+ 550.32352 232.1
[M+K]+ 571.25286 228.6
[M+H-H2O]+ 515.28696 223.5
[M+HCOO]- 577.28790 213.5
[M+CH3COO]- 591.30355 258.8
[M+Na-2H]- 553.26437 214.1
[M]+ 532.28915 211.3
[M]- 532.29025 211.3
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.