CID 35772

Veratroylzygadenine

Structural Information

Molecular Formula
C36H51NO10
SMILES
C[C@H]1CC[C@H]2[C@@](C3[C@H]([C@@H]([C@]4(C5CCC6[C@]7([C@]5(CC4C3CN2C1)O[C@@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O
InChI
InChI=1S/C36H51NO10/c1-18-6-11-26-33(3,41)28-20(17-37(26)16-18)21-15-34-25(35(21,42)30(39)29(28)38)10-9-24-32(34,2)13-12-27(36(24,43)47-34)46-31(40)19-7-8-22(44-4)23(14-19)45-5/h7-8,14,18,20-21,24-30,38-39,41-43H,6,9-13,15-17H2,1-5H3/t18-,20?,21?,24?,25?,26-,27-,28?,29+,30-,32-,33+,34+,35-,36-/m0/s1
InChIKey
LQZYJVWXEFXUJG-IWIHHSMWSA-N
Compound name
[(6S,9S,10S,12R,13S,14S,19S,22S,23S,25R)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

657.3513 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.35858 268.8
[M+Na]+ 680.34052 272.4
[M-H]- 656.34402 264.5
[M+NH4]+ 675.38512 269.3
[M+K]+ 696.31446 269.2
[M+H-H2O]+ 640.34856 257.3
[M+HCOO]- 702.34950 270.6
[M+CH3COO]- 716.36515 273.8
[M+Na-2H]- 678.32597 277.6
[M]+ 657.35075 272.7
[M]- 657.35185 272.7
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.