CID 54675779

Terramycin

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
9
Annotation Hits

7112
References

90400
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.