CID 78358522

10-hydroxy-aconitine

Structural Information

Molecular Formula
C34H47NO12
SMILES
CCN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@]4(C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC(=O)C)OC)OC)O)COC
InChI
InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20+,21?,22+,23-,24+,25?,26+,27-,28+,30+,31-,32+,33?,34+/m1/s1
InChIKey
GMSKTJVHWUUOMY-LSNKLNPBSA-N
Compound name
[(2S,3S,4R,5R,6S,7S,8S,13R,14R,16S,17R,18R)-8-acetyloxy-11-ethyl-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.3098 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.31708 260.0
[M+Na]+ 684.29902 264.1
[M-H]- 660.30252 257.0
[M+NH4]+ 679.34362 260.8
[M+K]+ 700.27296 258.0
[M+H-H2O]+ 644.30706 248.1
[M+HCOO]- 706.30800 262.3
[M+CH3COO]- 720.32365 268.8
[M+Na-2H]- 682.28447 268.2
[M]+ 661.30925 264.0
[M]- 661.31035 264.0
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.