CID 135511309

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

Structural Information

Molecular Formula
C45H55N3O14S
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/NS(=O)(=O)C5=CC=C(C=C5)C)/C
InChI
InChI=1S/C45H55N3O14S/c1-21-14-16-29(17-15-21)63(57,58)48-46-20-30-35-40(54)33-32(39(30)53)34-42(27(7)38(33)52)62-45(9,43(34)55)60-19-18-31(59-10)24(4)41(61-28(8)49)26(6)37(51)25(5)36(50)22(2)12-11-13-23(3)44(56)47-35/h11-20,22,24-26,31,36-37,41,48,50-54H,1-10H3,(H,47,56)/b12-11+,19-18+,23-13-,46-20+/t22-,24+,25+,26+,31-,36-,37+,41+,45-/m0/s1
InChIKey
IAJRIBFTJDKIRA-YNQIOQLDSA-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-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-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

893.34045 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.34773 277.3
[M+Na]+ 916.32967 285.7
[M-H]- 892.33317 275.4
[M+NH4]+ 911.37427 279.6
[M+K]+ 932.30361 271.0
[M+H-H2O]+ 876.33771 263.4
[M+HCOO]- 938.33865 280.6
[M+CH3COO]- 952.35430 283.0
[M+Na-2H]- 914.31512 284.5
[M]+ 893.33990 296.3
[M]- 893.34100 296.3
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.