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 284.6
[M+Na]+ 944.25762 290.7
[M-H]- 920.26112 282.3
[M+NH4]+ 939.30222 286.0
[M+K]+ 960.23156 278.1
[M+H-H2O]+ 904.26566 270.5
[M+HCOO]- 966.26660 286.8
[M+CH3COO]- 980.28225 289.0
[M+Na-2H]- 942.24307 291.4
[M]+ 921.26785 300.2
[M]- 921.26895 300.2
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.