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]+ 615.317676 251.2
[M+Na]+ 637.299618 245.0
[M-H]- 613.303124 254.4
[M+NH4]+ 632.344223 250.3
[M+K]+ 653.273558 244.3
[M+H-H2O]+ 597.307660 240.0
[M+HCOO]- 659.308601 264.5
[M+CH3COO]- 673.324251 275.5
[M+Na-2H]- 635.285066 243.2
[M]+ 614.30985142 250.9
[M]- 614.31094858 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.