CID 476894

N-.epsilon.-octanoyllysyl-n-.epsilon.-octanoyllysyl-upoc

Structural Information

Molecular Formula
C38H65N7O11
SMILES
CCCCCCC(=O)NCCCCC[C@@H](C(=O)N[C@@H](CCCCCNC(=O)CCCCCC)C(=O)N[C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)C(=O)O)N
InChI
InChI=1S/C38H65N7O11/c1-3-5-7-13-19-27(46)40-22-15-9-11-17-25(39)34(51)42-26(18-12-10-16-23-41-28(47)20-14-8-6-4-2)35(52)44-30(37(53)54)33-31(49)32(50)36(56-33)45-24-21-29(48)43-38(45)55/h21,24-26,30-33,36,49-50H,3-20,22-23,39H2,1-2H3,(H,40,46)(H,41,47)(H,42,51)(H,44,52)(H,53,54)(H,43,48,55)/t25-,26-,30-,31-,32+,33+,36+/m0/s1
InChIKey
CUQSFTBOLDCDSR-JMZCQBNKSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-amino-7-(heptanoylamino)heptanoyl]amino]-7-(heptanoylamino)heptanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

795.4742 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.48148 277.8
[M+Na]+ 818.46342 276.0
[M-H]- 794.46692 275.6
[M+NH4]+ 813.50802 277.9
[M+K]+ 834.43736 273.9
[M+H-H2O]+ 778.47146 258.7
[M+HCOO]- 840.47240 278.4
[M+CH3COO]- 854.48805 306.0
[M+Na-2H]- 816.44887 302.5
[M]+ 795.47365 299.1
[M]- 795.47475 299.1
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.