CID 135511303

[pentahydroxy-methoxy-heptamethyl-[(e)-2-naphthyliminomethyl]-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C48H54N2O12
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=CC6=CC=CC=C6C=C5)/C
InChI
InChI=1S/C48H54N2O12/c1-23-13-12-14-24(2)47(58)50-38-33(22-49-32-18-17-30-15-10-11-16-31(30)21-32)42(55)35-36(43(38)56)41(54)28(6)45-37(35)46(57)48(8,62-45)60-20-19-34(59-9)25(3)44(61-29(7)51)27(5)40(53)26(4)39(23)52/h10-23,25-27,34,39-40,44,52-56H,1-9H3,(H,50,58)/b13-12+,20-19+,24-14-,49-22?/t23-,25+,26+,27+,34-,39-,40+,44+,48-/m0/s1
InChIKey
ZWULFJVVJDYYPL-CKVRYRGFSA-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-(naphthalen-2-yliminomethyl)-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

850.3677 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.37498 283.3
[M+Na]+ 873.35692 291.6
[M-H]- 849.36042 281.6
[M+NH4]+ 868.40152 285.6
[M+K]+ 889.33086 277.4
[M+H-H2O]+ 833.36496 269.2
[M+HCOO]- 895.36590 286.4
[M+CH3COO]- 909.38155 288.7
[M+Na-2H]- 871.34237 288.2
[M]+ 850.36715 301.8
[M]- 850.36825 301.8
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.