CID 155802414

Ncp-e1-l

Structural Information

Molecular Formula
C39H54N8O10
SMILES
CCC(C)C(C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C=O)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N
InChI
InChI=1S/C39H54N8O10/c1-3-23(2)34(46-36(54)29(15-16-32(41)51)44-33(52)20-42-35(53)28(40)19-25-11-13-27(50)14-12-25)38(56)45-30(22-49)39(57)47-17-7-10-31(47)37(55)43-26(21-48)18-24-8-5-4-6-9-24/h4-6,8-9,11-14,21,23,26,28-31,34,49-50H,3,7,10,15-20,22,40H2,1-2H3,(H2,41,51)(H,42,53)(H,43,55)(H,44,52)(H,45,56)(H,46,54)
InChIKey
XFONTJUFZVROJR-UHFFFAOYSA-N
Compound name
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[1-[[3-hydroxy-1-oxo-1-[2-[(1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

794.3963 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.40358 275.2
[M+Na]+ 817.38552 273.9
[M-H]- 793.38902 279.1
[M+NH4]+ 812.43012 277.6
[M+K]+ 833.35946 272.7
[M+H-H2O]+ 777.39356 251.2
[M+HCOO]- 839.39450 277.9
[M+CH3COO]- 853.41015 280.5
[M+Na-2H]- 815.37097 307.9
[M]+ 794.39575 313.4
[M]- 794.39685 313.4
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.