CID 6478224

Chembl20668

Structural Information

Molecular Formula
C34H46N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C34H46N4O7/c1-6-44-31(40)20-18-27(17-19-30(39)38(4)5)35-32(41)29(22-25-13-9-7-10-14-25)36-33(42)28(21-24(2)3)37-34(43)45-23-26-15-11-8-12-16-26/h7-16,18,20,24,27-29H,6,17,19,21-23H2,1-5H3,(H,35,41)(H,36,42)(H,37,43)/b20-18+/t27-,28-,29-/m0/s1
InChIKey
JVIDQPAZNZOHAE-FAAMGEMKSA-N
Compound name
ethyl (E,4S)-7-(dimethylamino)-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

3
References

0
Patents

622.3367 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.34398 256.4
[M+Na]+ 645.32592 249.3
[M-H]- 621.32942 248.1
[M+NH4]+ 640.37052 251.9
[M+K]+ 661.29986 251.0
[M+H-H2O]+ 605.33396 244.7
[M+HCOO]- 667.33490 231.5
[M+CH3COO]- 681.35055 277.0
[M+Na-2H]- 643.31137 246.5
[M]+ 622.33615 260.2
[M]- 622.33725 260.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.