CID 12314884

Sarpagine

Structural Information

Molecular Formula
C19H22N2O2
SMILES
C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=C4C=C(C=C5)O)CO
InChI
InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15+,17-,18-/m0/s1
InChIKey
VTVQHYQGTTVKDE-CCUKBNNFSA-N
Compound name
(1S,12S,13R,14R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

35
References

23
Patents

310.16812 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.17540 170.8
[M+Na]+ 333.15734 182.6
[M+NH4]+ 328.20194 180.7
[M+K]+ 349.13128 176.4
[M-H]- 309.16084 169.5
[M+Na-2H]- 331.14279 166.4
[M]+ 310.16757 172.0
[M]- 310.16867 172.0
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