CID 5281381

Chanoclavine-i(1+)

Structural Information

Molecular Formula
C16H20N2O
SMILES
C/C(=C\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/CO
InChI
InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1
InChIKey
SAHHMCVYMGARBT-HEESEWQSSA-N
Compound name
(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

171
Patents

256.15756 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.16484 160.6
[M+Na]+ 279.14678 167.7
[M-H]- 255.15028 161.3
[M+NH4]+ 274.19138 179.2
[M+K]+ 295.12072 161.6
[M+H-H2O]+ 239.15482 154.2
[M+HCOO]- 301.15576 178.0
[M+CH3COO]- 315.17141 171.2
[M+Na-2H]- 277.13223 164.4
[M]+ 256.15701 159.1
[M]- 256.15811 159.1
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