CID 54675779

Oxytetracycline

Structural Information

Molecular Formula
C22H24N2O9
SMILES
C[C@@]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)N(C)C)O)O
InChI
InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1
InChIKey
OWFJMIVZYSDULZ-PXOLEDIWSA-N
Compound name
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
11
Annotation Hits

7091
References

84519
Patents

460.1482 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.15548 200.5
[M+Na]+ 483.13742 208.0
[M-H]- 459.14092 199.9
[M+NH4]+ 478.18202 212.1
[M+K]+ 499.11136 207.1
[M+H-H2O]+ 443.14546 195.8
[M+HCOO]- 505.14640 206.5
[M+CH3COO]- 519.16205 240.5
[M+Na-2H]- 481.12287 200.9
[M]+ 460.14765 200.1
[M]- 460.14875 200.1
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