CID 6478226

Chembl277897

Structural Information

Molecular Formula
C35H46N4O7
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H46N4O7/c1-4-45-31(40)18-17-28(22-27-16-11-19-36-32(27)41)37-33(42)30(21-25-12-7-5-8-13-25)38-34(43)29(20-24(2)3)39-35(44)46-23-26-14-9-6-10-15-26/h5-10,12-15,17-18,24,27-30H,4,11,16,19-23H2,1-3H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/b18-17+/t27-,28+,29-,30-/m0/s1
InChIKey
NLYFLAHUZKJMBO-JXWMPUJASA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

634.3367 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.34398 250.4
[M+Na]+ 657.32592 242.0
[M-H]- 633.32942 253.1
[M+NH4]+ 652.37052 246.0
[M+K]+ 673.29986 240.8
[M+H-H2O]+ 617.33396 238.3
[M+HCOO]- 679.33490 259.5
[M+CH3COO]- 693.35055 271.5
[M+Na-2H]- 655.31137 241.3
[M]+ 634.33615 247.2
[M]- 634.33725 247.2
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

patents stripe