CID 120733

549-79-1

Structural Information

Molecular Formula
C20H26N2O
SMILES
C[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
InChI
InChI=1S/C20H26N2O/c1-12-16-10-18-20-15(14-4-2-3-5-17(14)21-20)8-9-22(18)11-13(16)6-7-19(12)23/h2-5,12-13,16,18-19,21,23H,6-11H2,1H3/t12-,13+,16-,18+,19+/m1/s1
InChIKey
UDCOGXBNLMAMMD-KOYAIAQHSA-N
Compound name
(1S,15R,18S,19R,20S)-19-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-18-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

310.2045 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.211776 174.3
[M+Na]+ 333.193718 180.5
[M-H]- 309.197224 174.9
[M+NH4]+ 328.238323 190.7
[M+K]+ 349.167658 172.4
[M+H-H2O]+ 293.201760 165.6
[M+HCOO]- 355.202701 181.9
[M+CH3COO]- 369.218351 182.2
[M+Na-2H]- 331.179166 175.6
[M]+ 310.20395142 167.0
[M]- 310.20504858 167.0
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

patents stripe