CID 85632473

Citrusin iii

Structural Information

Molecular Formula
C36H53N7O9
SMILES
CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)N3CCCC3C(=O)N1)CO)CC4=CC=C(C=C4)O)CC(C)C
InChI
InChI=1S/C36H53N7O9/c1-20(2)15-24-32(48)41-26(16-21(3)4)35(51)42-13-5-7-28(42)34(50)40-25(17-22-9-11-23(45)12-10-22)31(47)37-18-30(46)38-27(19-44)36(52)43-14-6-8-29(43)33(49)39-24/h9-12,20-21,24-29,44-45H,5-8,13-19H2,1-4H3,(H,37,47)(H,38,46)(H,39,49)(H,40,50)(H,41,48)
InChIKey
JXSBDUVWEXYABO-UHFFFAOYSA-N
Compound name
15-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-3,6-bis(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.3905 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.39778 262.0
[M+Na]+ 750.37972 264.7
[M-H]- 726.38322 248.9
[M+NH4]+ 745.42432 258.0
[M+K]+ 766.35366 249.3
[M+H-H2O]+ 710.38776 232.2
[M+HCOO]- 772.38870 259.2
[M+CH3COO]- 786.40435 262.4
[M+Na-2H]- 748.36517 253.7
[M]+ 727.38995 261.6
[M]- 727.39105 261.6
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.