CID 122706119

11a-hydroxytetracycline-6,12-hemiketal

Structural Information

Molecular Formula
C22H24N2O9
SMILES
CC12[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4([C@]([C@]3(C(=O)C5=C1C=CC=C5O)O)(O2)O)O)O)C(=O)N)N(C)C
InChI
InChI=1S/C22H24N2O9/c1-19-8-5-4-6-10(25)12(8)16(27)21(31)11(19)7-9-14(24(2)3)15(26)13(18(23)29)17(28)20(9,30)22(21,32)33-19/h4-6,9,11,14,25,28,30-32H,7H2,1-3H3,(H2,23,29)/t9-,11+,14-,19?,20+,21-,22+/m0/s1
InChIKey
UXSIWXWYCQJRIW-IKHTTYFYSA-N
Compound name
(3R,4R,8S,9S,11S,12S)-8-(dimethylamino)-3,4,5,12,15-pentahydroxy-1-methyl-7,13-dioxo-2-oxapentacyclo[9.8.0.03,12.04,9.014,19]nonadeca-5,14(19),15,17-tetraene-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

460.1482 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.155476 196.6
[M+Na]+ 483.137418 205.0
[M-H]- 459.140924 197.3
[M+NH4]+ 478.182023 214.1
[M+K]+ 499.111358 204.3
[M+H-H2O]+ 443.145460 193.2
[M+HCOO]- 505.146401 201.0
[M+CH3COO]- 519.162051 239.3
[M+Na-2H]- 481.122866 202.1
[M]+ 460.14765142 199.1
[M]- 460.14874858 199.1
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.