CID 54680690

Demeclocycline

Structural Information

Molecular Formula
C21H21ClN2O8
SMILES
CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O
InChI
InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1
InChIKey
GUXHBMASAHGULD-SEYHBJAFSA-N
Compound name
(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

920
References

28628
Patents

464.09863 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.10591 198.2
[M+Na]+ 487.08785 206.7
[M-H]- 463.09135 199.2
[M+NH4]+ 482.13245 209.7
[M+K]+ 503.06179 204.0
[M+H-H2O]+ 447.09589 194.4
[M+HCOO]- 509.09683 202.3
[M+CH3COO]- 523.11248 240.2
[M+Na-2H]- 485.07330 197.5
[M]+ 464.09808 199.7
[M]- 464.09918 199.7
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.