CID 99927

Varamycin

Structural Information

Molecular Formula
C52H76O24
SMILES
CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC)O)C(=C4C(=C3C)O)O)O)O
InChI
InChI=1S/C52H76O24/c1-18-30(72-36-15-31(44(59)21(4)68-36)73-34-13-28(54)43(58)20(3)67-34)12-26-10-25-11-27(51(66-9)49(64)42(57)19(2)53)52(48(63)40(25)47(62)39(26)41(18)56)76-38-17-33(46(61)23(6)70-38)75-37-16-32(45(60)22(5)69-37)74-35-14-29(55)50(65-8)24(7)71-35/h10,12,19-24,27-29,31-38,42-46,50-62H,11,13-17H2,1-9H3
InChIKey
NKGFIFLSQXHQOK-UHFFFAOYSA-N
Compound name
3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

22
Patents

1084.4727 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.4800 324.7
[M+Na]+ 1107.4619 325.5
[M-H]- 1083.4654 324.5
[M+NH4]+ 1102.5065 326.4
[M+K]+ 1123.4359 321.3
[M+H-H2O]+ 1067.4700 323.2
[M+HCOO]- 1129.4709 326.4
[M+CH3COO]- 1143.4866 328.2
[M+Na-2H]- 1105.4474 355.9
[M]+ 1084.4722 338.0
[M]- 1084.4732 338.0
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