CID 54680278

Etamocycline

Structural Information

Molecular Formula
C50H60N6O16
SMILES
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN(C)CCN(C)CNC(=O)C5=C([C@@]6([C@@H](C[C@H]7C(=C(C8=C([C@@]7(C)O)C=CC=C8O)O)C6=O)[C@@H](C5=O)N(C)C)O)O)N(C)C)O
InChI
InChI=1S/C50H60N6O16/c1-47(69)21-11-9-13-27(57)29(21)37(59)31-23(47)17-25-35(53(3)4)39(61)33(43(65)49(25,71)41(31)63)45(67)51-19-55(7)15-16-56(8)20-52-46(68)34-40(62)36(54(5)6)26-18-24-32(42(64)50(26,72)44(34)66)38(60)30-22(48(24,2)70)12-10-14-28(30)58/h9-14,23-26,35-36,57-60,65-66,69-72H,15-20H2,1-8H3,(H,51,67)(H,52,68)/t23-,24-,25-,26-,35-,36-,47+,48+,49-,50-/m0/s1
InChIKey
AETAHUARDZYWMT-ULRSWZSCSA-N
Compound name
(4S,4aS,5aS,6S,12aR)-N-[[2-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl-methylamino]ethyl-methylamino]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

532
Patents

1000.40656 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.4138 328.4
[M+Na]+ 1023.3958 332.0
[M-H]- 999.39928 330.2
[M+NH4]+ 1018.4404 330.9
[M+K]+ 1039.3697 322.7
[M+H-H2O]+ 983.40382 314.1
[M+HCOO]- 1045.4048 330.6
[M+CH3COO]- 1059.4204 332.1
[M+Na-2H]- 1021.3812 360.5
[M]+ 1000.4060 352.7
[M]- 1000.4071 352.7
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