CID 56955929

Chanoclavine-i aldehyde

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

19
Patents

254.1419 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.149176 159.4
[M+Na]+ 277.131118 167.2
[M-H]- 253.134624 161.5
[M+NH4]+ 272.175723 178.7
[M+K]+ 293.105058 161.3
[M+H-H2O]+ 237.139160 152.7
[M+HCOO]- 299.140101 178.5
[M+CH3COO]- 313.155751 170.7
[M+Na-2H]- 275.116566 163.6
[M]+ 254.14135142 159.0
[M]- 254.14244858 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