CID 135459681

[pentahydroxy-methoxy-heptamethyl-dioxo-[(e)-1-pyridyliminomethyl][?]yl] acetate

Structural Information

Molecular Formula
C43H52N3O12
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=N/[N+]5=CC=CC=C5)/C
InChI
InChI=1S/C43H51N3O12/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/h10-21,23-25,29,34-35,39,48-49H,1-9H3,(H3-,44,45,50,51,52,53,54)/p+1/b14-13+,19-16+,22-15-/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
InChIKey
YTBVAXFTNKEXLA-SPHLBLJESA-O
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-[(E)-pyridin-1-ium-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

1
References

0
Patents

802.3551 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.36238 272.6
[M+Na]+ 825.34432 280.9
[M-H]- 801.34782 268.2
[M+NH4]+ 820.38892 274.6
[M+K]+ 841.31826 265.8
[M+H-H2O]+ 785.35236 258.6
[M+HCOO]- 847.35330 275.7
[M+CH3COO]- 861.36895 278.2
[M+Na-2H]- 823.32977 277.1
[M]+ 802.35455 296.2
[M]- 802.35565 296.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.