CID 6476493

[tetrahydroxy-methoxy-heptamethyl-(2-methyl-1-piperidyl)-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C43H58N2O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=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)N5CCCCC5C)/C
InChI
InChI=1S/C43H58N2O11/c1-21-14-13-15-22(2)42(52)44-29-20-30(45-18-12-11-16-23(45)3)32-33(38(29)50)37(49)27(7)40-34(32)41(51)43(9,56-40)54-19-17-31(53-10)24(4)39(55-28(8)46)26(6)36(48)25(5)35(21)47/h13-15,17,19-21,23-26,31,35-36,39,47-50H,11-12,16,18H2,1-10H3,(H,44,52)/b14-13+,19-17+,22-15-/t21-,23?,24+,25+,26+,31-,35-,36+,39+,43-/m0/s1
InChIKey
IPJWNFAPBBHOIN-NOQOZWMISA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-(2-methylpiperidin-1-yl)-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

1
References

0
Patents

778.40405 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.41133 279.5
[M+Na]+ 801.39327 285.5
[M-H]- 777.39677 274.4
[M+NH4]+ 796.43787 279.8
[M+K]+ 817.36721 270.8
[M+H-H2O]+ 761.40131 264.2
[M+HCOO]- 823.40225 280.8
[M+CH3COO]- 837.41790 283.3
[M+Na-2H]- 799.37872 280.6
[M]+ 778.40350 290.1
[M]- 778.40460 290.1
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.