CID 56955929

Chanoclavine-i aldehyde(1+)

Structural Information

Molecular Formula
C16H18N2O
SMILES
C/C(=C\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/C=O
InChI
InChI=1S/C16H18N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8-9,13,15,17-18H,7H2,1-2H3/b10-6+/t13-,15-/m1/s1
InChIKey
XFKPUSAZRRAPSC-HEESEWQSSA-N
Compound name
(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

17
Patents

254.1419 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.14918 158.6
[M+Na]+ 277.13112 170.5
[M+NH4]+ 272.17572 167.0
[M+K]+ 293.10506 164.8
[M-H]- 253.13462 160.3
[M+Na-2H]- 275.11657 162.1
[M]+ 254.14135 160.6
[M]- 254.14245 160.6
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