CID 135511292

13292-40-5

Structural Information

Molecular Formula
C43H57N3O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCCCC5)/C
InChI
InChI=1S/C43H57N3O12/c1-21-14-13-15-22(2)42(54)45-33-28(20-44-46-17-11-10-12-18-46)37(51)30-31(38(33)52)36(50)26(6)40-32(30)41(53)43(8,58-40)56-19-16-29(55-9)23(3)39(57-27(7)47)25(5)35(49)24(4)34(21)48/h13-16,19-21,23-25,29,34-35,39,48-52H,10-12,17-18H2,1-9H3,(H,45,54)/b14-13+,19-16+,22-15-,44-20?/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
InChIKey
AUAQTSZMQWNWJC-NORBLWHMSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-(piperidin-1-yliminomethyl)-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

2
References

0
Patents

807.3942 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.40148 278.9
[M+Na]+ 830.38342 284.3
[M-H]- 806.38692 273.5
[M+NH4]+ 825.42802 279.0
[M+K]+ 846.35736 270.7
[M+H-H2O]+ 790.39146 263.5
[M+HCOO]- 852.39240 280.0
[M+CH3COO]- 866.40805 282.5
[M+Na-2H]- 828.36887 281.5
[M]+ 807.39365 289.9
[M]- 807.39475 289.9
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.