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

literature stripe

Patent stripe

patents stripe