CID 54707177

Lymecycline

Structural Information

Molecular Formula
C29H38N4O10
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)NCNCCCC[C@@H](C(=O)O)N)N(C)C)O
InChI
InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34-35,38,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1
InChIKey
PZTCVADFMACKLU-UEPZRUIBSA-N
Compound name
(2S)-6-[[[(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]methylamino]-2-aminohexanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

135
References

7276
Patents

602.2588 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.266076 229.9
[M+Na]+ 625.248018 233.5
[M-H]- 601.251524 227.8
[M+NH4]+ 620.292623 232.0
[M+K]+ 641.221958 227.9
[M+H-H2O]+ 585.256060 215.4
[M+HCOO]- 647.257001 233.9
[M+CH3COO]- 661.272651 273.8
[M+Na-2H]- 623.233466 259.8
[M]+ 602.25825142 250.7
[M]- 602.25934858 250.7
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