CID 155802014

Ncp-e2-l

Structural Information

Molecular Formula
C36H56N8O10
SMILES
CCC(C)C(C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC(C)C)C=O)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C36H56N8O10/c1-5-21(4)31(35(53)42-27(19-46)36(54)44-14-6-7-28(44)34(52)40-23(18-45)15-20(2)3)43-33(51)26(12-13-29(38)48)41-30(49)17-39-32(50)25(37)16-22-8-10-24(47)11-9-22/h8-11,18,20-21,23,25-28,31,46-47H,5-7,12-17,19,37H2,1-4H3,(H2,38,48)(H,39,50)(H,40,52)(H,41,49)(H,42,53)(H,43,51)
InChIKey
CLSDHBVHQKWEJR-UHFFFAOYSA-N
Compound name
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[1-[[3-hydroxy-1-[2-[(4-methyl-1-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.4119 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.41918 270.2
[M+Na]+ 783.40112 267.5
[M-H]- 759.40462 273.8
[M+NH4]+ 778.44572 272.1
[M+K]+ 799.37506 266.6
[M+H-H2O]+ 743.40916 247.5
[M+HCOO]- 805.41010 272.5
[M+CH3COO]- 819.42575 307.0
[M+Na-2H]- 781.38657 303.6
[M]+ 760.41135 306.0
[M]- 760.41245 306.0
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.