CID 54692977

N-desmethyl doxycycline

Structural Information

Molecular Formula
C21H22N2O8
SMILES
C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)NC)O
InChI
InChI=1S/C21H22N2O8/c1-6-7-4-3-5-8(24)10(7)15(25)11-9(6)16(26)13-14(23-2)17(27)12(20(22)30)19(29)21(13,31)18(11)28/h3-6,9,13-14,16,23-26,29,31H,1-2H3,(H2,22,30)/t6-,9+,13+,14-,16-,21-/m0/s1
InChIKey
RNNLTLVVHHDBRY-BTGWETQASA-N
Compound name
(4S,4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.1376 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.144876 195.2
[M+Na]+ 453.126818 202.7
[M-H]- 429.130324 194.8
[M+NH4]+ 448.171423 206.3
[M+K]+ 469.100758 199.8
[M+H-H2O]+ 413.134860 189.7
[M+HCOO]- 475.135801 202.6
[M+CH3COO]- 489.151451 234.3
[M+Na-2H]- 451.112266 195.1
[M]+ 430.13705142 192.9
[M]- 430.13814858 192.9
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.