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

1617
References

48184
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 206.5
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.