CID 220401

Demecolcine

Structural Information

Molecular Formula
C21H25NO5
SMILES
CN[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
InChI
InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1
InChIKey
NNJPGOLRFBJNIW-HNNXBMFYSA-N
Compound name
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1615
References

49041
Patents

371.17328 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.18056 188.6
[M+Na]+ 394.16250 197.0
[M-H]- 370.16600 197.3
[M+NH4]+ 389.20710 201.6
[M+K]+ 410.13644 200.7
[M+H-H2O]+ 354.17054 185.6
[M+HCOO]- 416.17148 206.6
[M+CH3COO]- 430.18713 227.8
[M+Na-2H]- 392.14795 190.4
[M]+ 371.17273 191.0
[M]- 371.17383 191.0
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