CID 6280

Veratridine

Structural Information

Molecular Formula
C36H51NO11
SMILES
C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)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/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1
InChIKey
FVECELJHCSPHKY-YFUMOZOISA-N
Compound name
[(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-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
7
Annotation Hits

1787
References

6554
Patents

673.3462 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.35348 272.6
[M+Na]+ 696.33542 276.0
[M-H]- 672.33892 268.8
[M+NH4]+ 691.38002 272.9
[M+K]+ 712.30936 270.6
[M+H-H2O]+ 656.34346 261.0
[M+HCOO]- 718.34440 274.1
[M+CH3COO]- 732.36005 277.2
[M+Na-2H]- 694.32087 280.6
[M]+ 673.34565 275.2
[M]- 673.34675 275.2
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

patents stripe