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 159.4
[M+Na]+ 277.13112 167.2
[M-H]- 253.13462 161.5
[M+NH4]+ 272.17572 178.7
[M+K]+ 293.10506 161.3
[M+H-H2O]+ 237.13916 152.7
[M+HCOO]- 299.14010 178.5
[M+CH3COO]- 313.15575 170.7
[M+Na-2H]- 275.11657 163.6
[M]+ 254.14135 159.0
[M]- 254.14245 159.0
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