CID 466999

Chembl3143748

Structural Information

Molecular Formula
C38H55N5O9
SMILES
C[C@H](C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCC2=CC=CC=C2)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C38H55N5O9/c1-22(2)31(36(48)43-32(23(3)4)37(49)51-8)42-33(45)24(5)19-30(44)29(20-27-15-11-9-12-16-27)41-35(47)25(6)39-34(46)26(7)40-38(50)52-21-28-17-13-10-14-18-28/h9-18,22-26,29-32,44H,19-21H2,1-8H3,(H,39,46)(H,40,50)(H,41,47)(H,42,45)(H,43,48)/t24-,25+,26+,29+,30+,31+,32+/m1/s1
InChIKey
IKULWCUDELLUHH-IMQJLJGQSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-2-methyl-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

725.39996 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.40724 265.8
[M+Na]+ 748.38918 266.8
[M-H]- 724.39268 272.5
[M+NH4]+ 743.43378 261.9
[M+K]+ 764.36312 257.9
[M+H-H2O]+ 708.39722 243.6
[M+HCOO]- 770.39816 220.8
[M+CH3COO]- 784.41381 296.9
[M+Na-2H]- 746.37463 302.2
[M]+ 725.39941 310.9
[M]- 725.40051 310.9
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.