CID 6478294

Chembl95015

Structural Information

Molecular Formula
C35H42N4O6
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)C2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C35H42N4O6/c1-4-45-32(41)19-17-28(16-18-31(36)40)37-34(43)30(21-24-10-6-5-7-11-24)39-35(44)29(20-23(2)3)38-33(42)27-15-14-25-12-8-9-13-26(25)22-27/h5-15,17,19,22-23,28-30H,4,16,18,20-21H2,1-3H3,(H2,36,40)(H,37,43)(H,38,42)(H,39,44)/b19-17+/t28-,29-,30-/m0/s1
InChIKey
NNVOAYGZCNNJDB-TVSRHRKOSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

614.3104 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.31768 251.2
[M+Na]+ 637.29962 245.0
[M-H]- 613.30312 254.4
[M+NH4]+ 632.34422 250.3
[M+K]+ 653.27356 244.3
[M+H-H2O]+ 597.30766 240.0
[M+HCOO]- 659.30860 264.5
[M+CH3COO]- 673.32425 275.5
[M+Na-2H]- 635.28507 243.2
[M]+ 614.30985 250.9
[M]- 614.31095 250.9
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.