CID 453131

Trimethylcolchicinic acid

Structural Information

Molecular Formula
C19H21NO5
SMILES
COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)O)N)OC)OC
InChI
InChI=1S/C19H21NO5/c1-23-16-8-10-4-6-13(20)12-9-15(22)14(21)7-5-11(12)17(10)19(25-3)18(16)24-2/h5,7-9,13H,4,6,20H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKey
IRVWPZRYDQROLU-ZDUSSCGKSA-N
Compound name
(7S)-7-amino-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

51
Patents

343.14197 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.14925 181.1
[M+Na]+ 366.13119 189.8
[M-H]- 342.13469 188.7
[M+NH4]+ 361.17579 194.3
[M+K]+ 382.10513 193.4
[M+H-H2O]+ 326.13923 178.5
[M+HCOO]- 388.14017 198.0
[M+CH3COO]- 402.15582 221.1
[M+Na-2H]- 364.11664 182.8
[M]+ 343.14142 180.9
[M]- 343.14252 180.9
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