CID 135511302

[[(e)-(4-chlorophenyl)iminomethyl]-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C44H51ClN2O12
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)Cl)/C
InChI
InChI=1S/C44H51ClN2O12/c1-20-11-10-12-21(2)43(55)47-34-29(19-46-28-15-13-27(45)14-16-28)38(52)31-32(39(34)53)37(51)25(6)41-33(31)42(54)44(8,59-41)57-18-17-30(56-9)22(3)40(58-26(7)48)24(5)36(50)23(4)35(20)49/h10-20,22-24,30,35-36,40,49-53H,1-9H3,(H,47,55)/b11-10+,18-17+,21-12-,46-19?/t20-,22+,23+,24+,30-,35-,36+,40+,44-/m0/s1
InChIKey
UWYPTIAESHFHJO-KDIPSMOSSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(4-chlorophenyl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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

834.31305 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.32033 266.5
[M+Na]+ 857.30227 274.1
[M-H]- 833.30577 264.0
[M+NH4]+ 852.34687 268.3
[M+K]+ 873.27621 259.9
[M+H-H2O]+ 817.31031 252.4
[M+HCOO]- 879.31125 269.6
[M+CH3COO]- 893.32690 272.3
[M+Na-2H]- 855.28772 273.1
[M]+ 834.31250 282.2
[M]- 834.31360 282.2
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.