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

7203
Patents

602.2588 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.26608 229.9
[M+Na]+ 625.24802 233.5
[M-H]- 601.25152 227.8
[M+NH4]+ 620.29262 232.0
[M+K]+ 641.22196 227.9
[M+H-H2O]+ 585.25606 215.4
[M+HCOO]- 647.25700 233.9
[M+CH3COO]- 661.27265 273.8
[M+Na-2H]- 623.23347 259.8
[M]+ 602.25825 250.7
[M]- 602.25935 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.