CID 135459666

[(e)-(dipropylhydrazono)methyl]-hexahydroxy-methoxy-heptamethyl-[?]dione

Structural Information

Molecular Formula
C42H59N3O11
SMILES
CCCN(CCC)/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)O)C)OC)C)O
InChI
InChI=1S/C42H59N3O11/c1-11-17-45(18-12-2)43-20-27-32-38(51)30-29(37(27)50)31-39(26(8)36(30)49)56-42(9,40(31)52)55-19-16-28(54-10)23(5)34(47)25(7)35(48)24(6)33(46)21(3)14-13-15-22(4)41(53)44-32/h13-16,19-21,23-25,28,33-35,46-51H,11-12,17-18H2,1-10H3,(H,44,53)/b14-13+,19-16+,22-15-,43-20+/t21-,23+,24+,25-,28-,33-,34+,35+,42-/m0/s1
InChIKey
OFCCMVIYDWVXHP-LFIBNOBQSA-N
Compound name
(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(dipropylhydrazinylidene)methyl]-2,13,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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

781.415 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.42228 273.1
[M+Na]+ 804.40422 279.2
[M-H]- 780.40772 269.1
[M+NH4]+ 799.44882 274.1
[M+K]+ 820.37816 266.8
[M+H-H2O]+ 764.41226 259.0
[M+HCOO]- 826.41320 275.2
[M+CH3COO]- 840.42885 277.8
[M+Na-2H]- 802.38967 279.9
[M]+ 781.41445 286.6
[M]- 781.41555 286.6
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.