CID 17649

N-deacetylthiocolchicine

Structural Information

Molecular Formula
C20H23NO4S
SMILES
COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)N)OC)OC
InChI
InChI=1S/C20H23NO4S/c1-23-16-9-11-5-7-14(21)13-10-15(22)17(26-4)8-6-12(13)18(11)20(25-3)19(16)24-2/h6,8-10,14H,5,7,21H2,1-4H3/t14-/m0/s1
InChIKey
NUNCOHUMTCDISK-AWEZNQCLSA-N
Compound name
(7S)-7-amino-1,2,3-trimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

208
Patents

373.13477 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.14205 190.5
[M+Na]+ 396.12399 197.8
[M-H]- 372.12749 198.2
[M+NH4]+ 391.16859 203.2
[M+K]+ 412.09793 200.8
[M+H-H2O]+ 356.13203 187.5
[M+HCOO]- 418.13297 203.5
[M+CH3COO]- 432.14862 226.1
[M+Na-2H]- 394.10944 189.7
[M]+ 373.13422 192.1
[M]- 373.13532 192.1
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