CID 5317651

3-[21-[(4-hydroxyphenyl)methyl]-2,8,11,17,20,23,26-heptaoxo-24-propan-2-yl-1,7,10,16,19,22,25-heptazatetracyclo[25.3.0.03,7.012,16]triacontan-9-yl]propanoic acid

Structural Information

Molecular Formula
C36H49N7O10
SMILES
CC(C)C1C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)CCC(=O)O)CC5=CC=C(C=C5)O
InChI
InChI=1S/C36H49N7O10/c1-20(2)30-34(51)39-24(18-21-9-11-22(44)12-10-21)31(48)37-19-28(45)41-15-3-6-25(41)32(49)38-23(13-14-29(46)47)35(52)43-17-5-8-27(43)36(53)42-16-4-7-26(42)33(50)40-30/h9-12,20,23-27,30,44H,3-8,13-19H2,1-2H3,(H,37,48)(H,38,49)(H,39,51)(H,40,50)(H,46,47)
InChIKey
HUBKEBDFQLHLMX-UHFFFAOYSA-N
Compound name
3-[21-[(4-hydroxyphenyl)methyl]-2,8,11,17,20,23,26-heptaoxo-24-propan-2-yl-1,7,10,16,19,22,25-heptazatetracyclo[25.3.0.03,7.012,16]triacontan-9-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.35406 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.36134 259.4
[M+Na]+ 762.34328 261.8
[M-H]- 738.34678 247.3
[M+NH4]+ 757.38788 255.7
[M+K]+ 778.31722 251.0
[M+H-H2O]+ 722.35132 230.4
[M+HCOO]- 784.35226 256.8
[M+CH3COO]- 798.36791 260.1
[M+Na-2H]- 760.32873 247.1
[M]+ 739.35351 257.9
[M]- 739.35461 257.9
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.