CID 135483857

[[(e)-(4-benzyl-2,6-dimethyl-1-piperidyl)iminomethyl]-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C52H67N3O12
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/N5C(CC(CC5C)CC6=CC=CC=C6)C)/C
InChI
InChI=1S/C52H67N3O12/c1-26-16-15-17-27(2)51(63)54-42-37(25-53-55-28(3)22-36(23-29(55)4)24-35-18-13-12-14-19-35)46(60)39-40(47(42)61)45(59)33(8)49-41(39)50(62)52(10,67-49)65-21-20-38(64-11)30(5)48(66-34(9)56)32(7)44(58)31(6)43(26)57/h12-21,25-26,28-32,36,38,43-44,48,57-61H,22-24H2,1-11H3,(H,54,63)/b16-15+,21-20+,27-17-,53-25+/t26-,28?,29?,30+,31+,32+,36?,38-,43-,44+,48+,52-/m0/s1
InChIKey
RCUYQESZBCXDFZ-FSVRXYMDSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-benzyl-2,6-dimethylpiperidin-1-yl)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

0
References

0
Patents

925.4725 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.47978 295.8
[M+Na]+ 948.46172 303.1
[M-H]- 924.46522 292.0
[M+NH4]+ 943.50632 297.0
[M+K]+ 964.43566 287.5
[M+H-H2O]+ 908.46976 280.4
[M+HCOO]- 970.47070 297.6
[M+CH3COO]- 984.48635 299.6
[M+Na-2H]- 946.44717 300.2
[M]+ 925.47195 311.6
[M]- 925.47305 311.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.