CID 6477380

Nsc655331

Structural Information

Molecular Formula
C39H46N2O9
SMILES
CC1C=CC=C/C=C\C(=O)NC2=C(C(=O)C3=C(C2=O)C=C(C(=C3C(=O)C(=CC(C(C(C=CC(C/C=C(\C(=O)CC1O)/C)O)C)O)C)C)O)C)N
InChI
InChI=1S/C39H46N2O9/c1-20-11-9-7-8-10-12-30(45)41-34-33(40)39(50)31-27(38(34)49)18-25(6)37(48)32(31)36(47)24(5)17-23(4)35(46)22(3)14-16-26(42)15-13-21(2)29(44)19-28(20)43/h7-14,16-18,20,22-23,26,28,35,42-43,46,48H,15,19,40H2,1-6H3,(H,41,45)/b8-7?,11-9?,12-10-,16-14?,21-13-,24-17?
InChIKey
KHHDHRZMICFOLO-PRFUKKBBSA-N
Compound name
(16Z,26Z)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.3203 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.32758 273.9
[M+Na]+ 709.30952 280.9
[M-H]- 685.31302 269.6
[M+NH4]+ 704.35412 274.5
[M+K]+ 725.28346 265.0
[M+H-H2O]+ 669.31756 255.3
[M+HCOO]- 731.31850 275.6
[M+CH3COO]- 745.33415 278.1
[M+Na-2H]- 707.29497 275.3
[M]+ 686.31975 286.3
[M]- 686.32085 286.3
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.