CID 44290994

89352-67-0

Structural Information

Molecular Formula
C38H53N5O7
SMILES
CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC2=CC=C(C=C2)O)N(CC=C)CC=C
InChI
InChI=1S/C38H53N5O7/c1-9-20-43(21-10-2)31(24-27-16-18-28(44)19-17-27)33(46)41-38(7,8)36(50)42-37(5,6)35(49)40-29(23-26-14-12-11-13-15-26)32(45)39-30(34(47)48)22-25(3)4/h9-19,25,29-31,44H,1-2,20-24H2,3-8H3,(H,39,45)(H,40,49)(H,41,46)(H,42,50)(H,47,48)
InChIKey
XUWLAGNFLUARAN-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-[[2-[bis(prop-2-enyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

225
References

0
Patents

691.3945 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.40178 225.9
[M+Na]+ 714.38372 244.3
[M-H]- 690.38722 244.0
[M+NH4]+ 709.42832 240.5
[M+K]+ 730.35766 239.0
[M+H-H2O]+ 674.39176 225.8
[M+HCOO]- 736.39270 218.2
[M+CH3COO]- 750.40835 292.4
[M+Na-2H]- 712.36917 220.3
[M]+ 691.39395 219.1
[M]- 691.39505 219.1
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.