CID 3067474

Variamycin b

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)O)OC)C(=C4C(=C3C)O)O)O)O
InChI
InChI=1S/C52H76O24/c1-18-29(72-36-15-31(45(59)22(5)69-36)73-34-13-28(54)43(57)20(3)67-34)12-26-10-25-11-27(51(66-9)50(64)42(56)19(2)53)52(49(63)40(25)48(62)39(26)41(18)55)76-38-17-33(47(61)24(7)71-38)75-37-16-32(46(60)23(6)70-37)74-35-14-30(65-8)44(58)21(4)68-35/h10,12,19-24,27-28,30-38,42-47,51-62H,11,13-17H2,1-9H3
InChIKey
OZJCVQRWLDUFPA-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-(5-hydroxy-4-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

10
References

0
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 324.4
[M+Na]+ 1107.4619 324.4
[M+NH4]+ 1102.5065 325.2
[M+K]+ 1123.4359 331.3
[M-H]- 1083.4654 320.5
[M+Na-2H]- 1105.4474 350.4
[M]+ 1084.4722 324.4
[M]- 1084.4732 324.4
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

No patent data available for this compound.