CID 152700

Antibiotic ma 144u1

Structural Information

Molecular Formula
C42H55NO16
SMILES
CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)O)O)N(C)C)O
InChI
InChI=1S/C42H55NO16/c1-8-42(52)16-27(32-21(34(42)41(51)53-7)12-22-33(38(32)50)37(49)31-20(36(22)48)10-9-11-24(31)44)57-28-13-23(43(5)6)39(18(3)55-28)58-30-15-26(46)40(19(4)56-30)59-29-14-25(45)35(47)17(2)54-29/h9-12,17-19,23,25-30,34-35,39-40,44-47,50,52H,8,13-16H2,1-7H3
InChIKey
DEGUCPPGAZTULS-UHFFFAOYSA-N
Compound name
methyl 4-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

829.3521 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.35938 284.5
[M+Na]+ 852.34132 287.0
[M-H]- 828.34482 281.7
[M+NH4]+ 847.38592 285.9
[M+K]+ 868.31526 280.5
[M+H-H2O]+ 812.34936 277.4
[M+HCOO]- 874.35030 286.9
[M+CH3COO]- 888.36595 289.8
[M+Na-2H]- 850.32677 311.9
[M]+ 829.35155 298.9
[M]- 829.35265 298.9
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

patents stripe