CID 6478166

Chembl96446

Structural Information

Molecular Formula
C35H48N4O7
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)OCC(C)(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C35H48N4O7/c1-24(2)20-28(39-34(44)45-22-26-14-10-7-11-15-26)33(43)38-29(21-25-12-8-6-9-13-25)32(42)37-27(16-18-30(36)40)17-19-31(41)46-23-35(3,4)5/h6-15,17,19,24,27-29H,16,18,20-23H2,1-5H3,(H2,36,40)(H,37,42)(H,38,43)(H,39,44)/b19-17+/t27-,28-,29-/m0/s1
InChIKey
VWVRZQVPQGPZBA-ZFEFEGOUSA-N
Compound name
2,2-dimethylpropyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

636.3523 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.35958 257.0
[M+Na]+ 659.34152 243.3
[M-H]- 635.34502 237.7
[M+NH4]+ 654.38612 238.4
[M+K]+ 675.31546 250.6
[M+H-H2O]+ 619.34956 246.1
[M+HCOO]- 681.35050 221.9
[M+CH3COO]- 695.36615 277.0
[M+Na-2H]- 657.32697 248.0
[M]+ 636.35175 217.9
[M]- 636.35285 217.9
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.