CID 135459667

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

Structural Information

Molecular Formula
C40H53N3O12
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=N/N5CCOCC5)/C
InChI
InChI=1S/C40H53N3O12/c1-19-10-9-11-20(2)39(51)42-30-25(18-41-43-13-16-53-17-14-43)35(48)27-28(36(30)49)34(47)24(6)37-29(27)38(50)40(7,55-37)54-15-12-26(52-8)21(3)32(45)23(5)33(46)22(4)31(19)44/h9-12,15,18-19,21-23,26,31-33,44-49H,13-14,16-17H2,1-8H3,(H,42,51)/b10-9+,15-12+,20-11-,41-18+/t19-,21+,22+,23-,26-,31-,32+,33+,40-/m0/s1
InChIKey
DVSYDJZNVVAOFS-CPHGCXMFSA-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-[(E)-morpholin-4-yliminomethyl]-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

767.3629 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.37018 261.8
[M+Na]+ 790.35212 267.0
[M-H]- 766.35562 255.6
[M+NH4]+ 785.39672 262.0
[M+K]+ 806.32606 255.6
[M+H-H2O]+ 750.36016 249.0
[M+HCOO]- 812.36110 263.4
[M+CH3COO]- 826.37675 266.2
[M+Na-2H]- 788.33757 265.8
[M]+ 767.36235 271.8
[M]- 767.36345 271.8
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.