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

18
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 168.7
[M+Na]+ 333.15734 174.4
[M-H]- 309.16084 163.5
[M+NH4]+ 328.20194 187.2
[M+K]+ 349.13128 166.8
[M+H-H2O]+ 293.16538 161.2
[M+HCOO]- 355.16632 171.8
[M+CH3COO]- 369.18197 175.8
[M+Na-2H]- 331.14279 174.2
[M]+ 310.16757 168.1
[M]- 310.16867 168.1
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.