CID 135870912

Brn 5402543

Structural Information

Molecular Formula
C41H53N3O13
SMILES
CCC(=O)N/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)OC(C4=O)(O/C=C/C(C(C(C(C(C(C(C(/C=C/C=C(/C(=O)N2)\C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C41H53N3O13/c1-11-27(46)44-42-17-25-31-36(51)29-28(35(25)50)30-38(23(7)34(29)49)57-41(9,39(30)52)55-16-15-26(54-10)20(4)37(56-24(8)45)22(6)33(48)21(5)32(47)18(2)13-12-14-19(3)40(53)43-31/h12-18,20-22,26,32-33,37,47-51H,11H2,1-10H3,(H,43,53)(H,44,46)/b13-12+,16-15+,19-14+,42-17+
InChIKey
SGMZXQBRACWDJK-KKRGIMHGSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(propanoylhydrazinylidene)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

795.35785 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.36513 270.2
[M+Na]+ 818.34707 275.6
[M-H]- 794.35057 266.7
[M+NH4]+ 813.39167 271.1
[M+K]+ 834.32101 263.1
[M+H-H2O]+ 778.35511 256.1
[M+HCOO]- 840.35605 272.3
[M+CH3COO]- 854.37170 274.9
[M+Na-2H]- 816.33252 277.2
[M]+ 795.35730 283.9
[M]- 795.35840 283.9
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.