CID 135511301

[pentahydroxy-methoxy-heptamethyl-dioxo-[(e)-p-tolyliminomethyl][?]yl] acetate

Structural Information

Molecular Formula
C45H54N2O12
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=NC5=CC=C(C=C5)C)/C
InChI
InChI=1S/C45H54N2O12/c1-21-14-16-29(17-15-21)46-20-30-35-40(53)33-32(39(30)52)34-42(27(7)38(33)51)59-45(9,43(34)54)57-19-18-31(56-10)24(4)41(58-28(8)48)26(6)37(50)25(5)36(49)22(2)12-11-13-23(3)44(55)47-35/h11-20,22,24-26,31,36-37,41,49-53H,1-10H3,(H,47,55)/b12-11+,19-18+,23-13-,46-20?/t22-,24+,25+,26+,31-,36-,37+,41+,45-/m0/s1
InChIKey
UWYRLMJIXNGEDN-CJAOAKOESA-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-26-[(4-methylphenyl)iminomethyl]-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

814.3677 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.37498 277.9
[M+Na]+ 837.35692 285.3
[M-H]- 813.36042 275.3
[M+NH4]+ 832.40152 279.6
[M+K]+ 853.33086 270.9
[M+H-H2O]+ 797.36496 263.4
[M+HCOO]- 859.36590 280.6
[M+CH3COO]- 873.38155 283.0
[M+Na-2H]- 835.34237 283.3
[M]+ 814.36715 293.6
[M]- 814.36825 293.6
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.