CID 222158

Protoveratrine b

Structural Information

Molecular Formula
C41H63NO15
SMILES
CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@@](C)([C@@H](C)O)O)O)C)OC(=O)C)OC(=O)C)O)O
InChI
InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37+,38+,39+,40-,41+/m0/s1
InChIKey
BFLXOMFFVWQPAZ-CEEVVQPDSA-N
Compound name
[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-16,17-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2R,3R)-2,3-dihydroxy-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

194
References

12
Patents

809.4198 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.42708 286.9
[M+Na]+ 832.40902 287.4
[M-H]- 808.41252 285.8
[M+NH4]+ 827.45362 287.2
[M+K]+ 848.38296 282.2
[M+H-H2O]+ 792.41706 275.0
[M+HCOO]- 854.41800 288.0
[M+CH3COO]- 868.43365 290.8
[M+Na-2H]- 830.39447 299.0
[M]+ 809.41925 293.1
[M]- 809.42035 293.1
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