CID 135568388

51707-12-1

Structural Information

Molecular Formula
C45H52BrN3O13
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/NC(=O)C5=CC=C(C=C5)Br)\C
InChI
InChI=1S/C45H52BrN3O13/c1-20-11-10-12-21(2)43(57)48-34-29(19-47-49-44(58)27-13-15-28(46)16-14-27)38(54)31-32(39(34)55)37(53)25(6)41-33(31)42(56)45(8,62-41)60-18-17-30(59-9)22(3)40(61-26(7)50)24(5)36(52)23(4)35(20)51/h10-20,22-24,30,35-36,40,51-55H,1-9H3,(H,48,57)(H,49,58)/b11-10+,18-17+,21-12+,47-19+
InChIKey
BUWMICSLGILFCU-NRIDREBDSA-N
Compound name
[(9E,19E,21E)-26-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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

921.2684 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.27568 292.2
[M+Na]+ 944.25762 297.3
[M+NH4]+ 939.30222 295.0
[M+K]+ 960.23156 300.5
[M-H]- 920.26112 292.8
[M+Na-2H]- 942.24307 298.8
[M]+ 921.26785 294.1
[M]- 921.26895 294.1
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.