CID 98033

Hedamycin

Structural Information

Molecular Formula
C41H50N2O11
SMILES
CC1C(C(CC(O1)C2=CC(=C(C3=C2C(=O)C4=C(C3=O)C5=C(C(=C4)C)C(=O)C=C(O5)C6(C(O6)C7C(O7)C)C)O)C8CC(C(C(O8)C)O)(C)N(C)C)N(C)C)O
InChI
InChI=1S/C41H50N2O11/c1-16-11-22-30(37-28(16)24(44)14-27(53-37)41(6)39(54-41)36-18(3)52-36)35(48)31-29(34(22)47)20(25-13-23(42(7)8)32(45)17(2)50-25)12-21(33(31)46)26-15-40(5,43(9)10)38(49)19(4)51-26/h11-12,14,17-19,23,25-26,32,36,38-39,45-46,49H,13,15H2,1-10H3
InChIKey
RZOFHOWMWMTHDX-UHFFFAOYSA-N
Compound name
10-[4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-2-[2-methyl-3-(3-methyloxiran-2-yl)oxiran-2-yl]naphtho[2,3-h]chromene-4,7,12-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

29
References

189
Patents

746.34143 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.34871 246.0
[M+Na]+ 769.33065 254.4
[M-H]- 745.33415 246.7
[M+NH4]+ 764.37525 250.3
[M+K]+ 785.30459 245.6
[M+H-H2O]+ 729.33869 239.3
[M+HCOO]- 791.33963 251.9
[M+CH3COO]- 805.35528 255.2
[M+Na-2H]- 767.31610 276.5
[M]+ 746.34088 266.8
[M]- 746.34198 266.8
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.