CID 453132

1,2,3-demethylcolchiceine

Structural Information

Molecular Formula
C18H17NO6
SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)O)O)O
InChI
InChI=1S/C18H17NO6/c1-8(20)19-12-4-2-9-6-15(23)17(24)18(25)16(9)10-3-5-13(21)14(22)7-11(10)12/h3,5-7,12,23-25H,2,4H2,1H3,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKey
AQAJIZGCFLTZFB-LBPRGKRZSA-N
Compound name
N-[(7S)-1,2,3,10-tetrahydroxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

343.1056 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.11288 179.9
[M+Na]+ 366.09482 187.6
[M-H]- 342.09832 184.9
[M+NH4]+ 361.13942 191.4
[M+K]+ 382.06876 191.4
[M+H-H2O]+ 326.10286 177.8
[M+HCOO]- 388.10380 193.4
[M+CH3COO]- 402.11945 215.8
[M+Na-2H]- 364.08027 180.9
[M]+ 343.10505 176.1
[M]- 343.10615 176.1
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

No patent data available for this compound.