CID 456858

143131-16-2

Structural Information

Molecular Formula
C53H88N8O16
SMILES
CCCCCCCCCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(C)O)C)O)OCCCN)O
InChI
InChI=1S/C53H88N8O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-39(67)55-36-27-38(66)51(77-25-18-24-54)59-50(74)43-44(68)30(2)28-61(43)53(76)41(32(4)63)57-49(73)42(46(70)45(69)33-20-22-34(64)23-21-33)58-48(72)37-26-35(65)29-60(37)52(75)40(31(3)62)56-47(36)71/h20-23,30-32,35-38,40-46,51,62-66,68-70H,5-19,24-29,54H2,1-4H3,(H,55,67)(H,56,71)(H,57,73)(H,58,72)(H,59,74)
InChIKey
XSHXRYOJAITSJP-UHFFFAOYSA-N
Compound name
N-[21-(3-aminopropoxy)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1092.6318 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1093.6391 318.0
[M+Na]+ 1115.6210 317.8
[M-H]- 1091.6245 309.1
[M+NH4]+ 1110.6656 314.2
[M+K]+ 1131.5950 305.8
[M+H-H2O]+ 1075.6291 288.2
[M+HCOO]- 1137.6300 313.9
[M+CH3COO]- 1151.6457 315.7
[M+Na-2H]- 1113.6065 322.3
[M]+ 1092.6313 319.6
[M]- 1092.6323 319.6
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.