CID 135611785

Brn 5403283

Structural Information

Molecular Formula
C47H57N3O14
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)CC5=CC=CC=C5CO)\C
InChI
InChI=1S/C47H57N3O14/c1-22-13-12-14-23(2)46(60)49-37-31(20-48-50-33(53)19-29-15-10-11-16-30(29)21-51)41(57)34-35(42(37)58)40(56)27(6)44-36(34)45(59)47(8,64-44)62-18-17-32(61-9)24(3)43(63-28(7)52)26(5)39(55)25(4)38(22)54/h10-18,20,22,24-26,32,38-39,43,51,54-58H,19,21H2,1-9H3,(H,49,60)(H,50,53)/b13-12+,18-17+,23-14+,48-20+
InChIKey
HOBFYMBTRIETNW-MCOQJCDMSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-26-[(E)-[[2-[2-(hydroxymethyl)phenyl]acetyl]hydrazinylidene]methyl]-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

887.38403 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.39131 281.6
[M+Na]+ 910.37325 288.0
[M-H]- 886.37675 279.0
[M+NH4]+ 905.41785 283.0
[M+K]+ 926.34719 274.9
[M+H-H2O]+ 870.38129 266.6
[M+HCOO]- 932.38223 283.9
[M+CH3COO]- 946.39788 286.3
[M+Na-2H]- 908.35870 289.2
[M]+ 887.38348 298.2
[M]- 887.38458 298.2
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.