CID 381794

Nsc668872

Structural Information

Molecular Formula
C31H50N8O8
SMILES
C1CC(=O)N(C1=O)OC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C31H50N8O8/c32-16-4-1-7-23(36-28(43)22(35)19-20-10-12-21(40)13-11-20)29(44)37-24(8-2-5-17-33)30(45)38-25(9-3-6-18-34)31(46)47-39-26(41)14-15-27(39)42/h10-13,22-25,40H,1-9,14-19,32-35H2,(H,36,43)(H,37,44)(H,38,45)
InChIKey
ZWGOKDNSKZQSRL-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 6-amino-2-[[6-amino-2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.3752 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.38248 252.9
[M+Na]+ 685.36442 252.7
[M-H]- 661.36792 251.8
[M+NH4]+ 680.40902 254.4
[M+K]+ 701.33836 253.8
[M+H-H2O]+ 645.37246 232.4
[M+HCOO]- 707.37340 255.3
[M+CH3COO]- 721.38905 290.0
[M+Na-2H]- 683.34987 282.5
[M]+ 662.37465 281.3
[M]- 662.37575 281.3
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.