CID 6478164

Chembl93875

Structural Information

Molecular Formula
C36H48N4O7
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)OC2CCCCC2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C36H48N4O7/c1-25(2)22-30(40-36(45)46-24-27-14-8-4-9-15-27)35(44)39-31(23-26-12-6-3-7-13-26)34(43)38-28(18-20-32(37)41)19-21-33(42)47-29-16-10-5-11-17-29/h3-4,6-9,12-15,19,21,25,28-31H,5,10-11,16-18,20,22-24H2,1-2H3,(H2,37,41)(H,38,43)(H,39,44)(H,40,45)/b21-19+/t28-,30-,31-/m0/s1
InChIKey
VETMHMZJGLHMBW-OUCXGWOCSA-N
Compound name
cyclohexyl (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

648.3523 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.35958 254.7
[M+Na]+ 671.34152 244.4
[M-H]- 647.34502 258.7
[M+NH4]+ 666.38612 250.8
[M+K]+ 687.31546 244.9
[M+H-H2O]+ 631.34956 242.7
[M+HCOO]- 693.35050 265.6
[M+CH3COO]- 707.36615 278.0
[M+Na-2H]- 669.32697 244.4
[M]+ 648.35175 250.5
[M]- 648.35285 250.5
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.