CID 462817

Chembl15444

Structural Information

Molecular Formula
C31H38N4O4
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CCC(=O)NC(C2=CC=CC=C2)C3=CC=CC=C3)O)N
InChI
InChI=1S/C31H38N4O4/c1-21(32)30(38)33-22(2)31(39)34-26(20-23-12-6-3-7-13-23)27(36)18-19-28(37)35-29(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,21-22,26-27,29,36H,18-20,32H2,1-2H3,(H,33,38)(H,34,39)(H,35,37)/t21-,22-,26-,27-/m0/s1
InChIKey
XIGPLWIWPRXMTR-XQVMISGQSA-N
Compound name
(4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-benzhydryl-4-hydroxy-6-phenylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

530.2893 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.29658 230.2
[M+Na]+ 553.27852 224.4
[M-H]- 529.28202 235.1
[M+NH4]+ 548.32312 231.1
[M+K]+ 569.25246 222.7
[M+H-H2O]+ 513.28656 218.9
[M+HCOO]- 575.28750 245.3
[M+CH3COO]- 589.30315 257.2
[M+Na-2H]- 551.26397 224.3
[M]+ 530.28875 225.4
[M]- 530.28985 225.4
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.