CID 23616879

Veratrosine

Structural Information

Molecular Formula
C33H49NO7
SMILES
C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O
InChI
InChI=1S/C33H49NO7/c1-16-11-26(36)28(34-14-16)18(3)21-7-8-22-23-6-5-19-12-20(9-10-33(19,4)25(23)13-24(22)17(21)2)40-32-31(39)30(38)29(37)27(15-35)41-32/h5,7-8,16,18,20,23,25-32,34-39H,6,9-15H2,1-4H3/t16-,18-,20-,23-,25-,26+,27+,28-,29+,30-,31+,32+,33-/m0/s1
InChIKey
WXQHVBNTINGJJR-NIFRNHPISA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

0
Patents

571.3509 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.35818 241.7
[M+Na]+ 594.34012 241.2
[M-H]- 570.34362 242.8
[M+NH4]+ 589.38472 245.3
[M+K]+ 610.31406 236.9
[M+H-H2O]+ 554.34816 233.7
[M+HCOO]- 616.34910 234.0
[M+CH3COO]- 630.36475 242.1
[M+Na-2H]- 592.32557 231.0
[M]+ 571.35035 232.7
[M]- 571.35145 232.7
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

No patent data available for this compound.