CID 3049538

Chromomycin ap

Structural Information

Molecular Formula
C58H84O26
SMILES
CCC(=O)OC1C(OC(CC1(C)O)OC2CC(OC(C2O)C)OC3CC(OC(C3O)C)OC4C(CC5=C(C4=O)C(=C6C(=C5)C=C(C(=C6O)C)OC7CC(C(C(O7)C)OC(=O)C)OC8CC(C(C(O8)C)OC)O)O)C(C(=O)C(C(C)O)O)OC)C
InChI
InChI=1S/C58H84O26/c1-13-38(62)83-57-28(8)77-43(21-58(57,10)70)81-36-18-40(73-24(4)49(36)66)80-35-19-42(74-25(5)48(35)65)84-56-32(55(72-12)52(69)47(64)23(3)59)15-30-14-31-16-34(22(2)46(63)44(31)50(67)45(30)51(56)68)79-41-20-37(54(27(7)76-41)78-29(9)60)82-39-17-33(61)53(71-11)26(6)75-39/h14,16,23-28,32-33,35-37,39-43,47-49,53-57,59,61,63-67,70H,13,15,17-21H2,1-12H3
InChIKey
BDOITUPYCCZVMN-UHFFFAOYSA-N
Compound name
[6-[6-[6-[[6-[5-acetyloxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

1196.525 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1197.5323 342.5
[M+Na]+ 1219.5142 342.5
[M+NH4]+ 1214.5588 343.7
[M+K]+ 1235.4882 348.8
[M-H]- 1195.5177 339.4
[M+Na-2H]- 1217.4997 370.0
[M]+ 1196.5245 343.1
[M]- 1196.5255 343.1
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