CID 107640

Lycaconitine, methyl-

Structural Information

Molecular Formula
C37H50N2O10
SMILES
CCN1CC2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)([C@]5(C[C@@H](C6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C
InChI
InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21?,22+,24-,25-,27+,28-,29+,30-,33?,34?,35+,36?,37?/m0/s1
InChIKey
XLTANAWLDBYGFU-SAWFIOPFSA-N
Compound name
[(2R,3R,4S,6S,8R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

419
References

3835
Patents

682.34656 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.35384 245.5
[M+Na]+ 705.33578 246.7
[M-H]- 681.33928 248.3
[M+NH4]+ 700.38038 258.0
[M+K]+ 721.30972 244.1
[M+H-H2O]+ 665.34382 238.0
[M+HCOO]- 727.34476 239.9
[M+CH3COO]- 741.36041 277.1
[M+Na-2H]- 703.32123 271.5
[M]+ 682.34601 250.3
[M]- 682.34711 250.3
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