CID 135459665

Hexahydroxy-methoxy-heptamethyl-[(e)-phenyliminomethyl][?]dione

Structural Information

Molecular Formula
C42H50N2O11
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)O)C)OC)C)C)O)O)C=NC5=CC=CC=C5)/C
InChI
InChI=1S/C42H50N2O11/c1-20-13-12-14-21(2)41(52)44-32-27(19-43-26-15-10-9-11-16-26)37(49)29-30(38(32)50)36(48)25(6)39-31(29)40(51)42(7,55-39)54-18-17-28(53-8)22(3)34(46)24(5)35(47)23(4)33(20)45/h9-20,22-24,28,33-35,45-50H,1-8H3,(H,44,52)/b13-12+,18-17+,21-14-,43-19?/t20-,22+,23+,24-,28-,33-,34+,35+,42-/m0/s1
InChIKey
QLWOMHJJNIALSL-YYDZJOJRSA-N
Compound name
(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(phenyliminomethyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaene-6,23-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

758.34143 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.34871 270.6
[M+Na]+ 781.33065 278.0
[M-H]- 757.33415 267.0
[M+NH4]+ 776.37525 272.0
[M+K]+ 797.30459 265.0
[M+H-H2O]+ 741.33869 256.0
[M+HCOO]- 803.33963 273.2
[M+CH3COO]- 817.35528 275.8
[M+Na-2H]- 779.31610 275.1
[M]+ 758.34088 284.8
[M]- 758.34198 284.8
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.