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 344.1
[M+Na]+ 1219.5142 344.3
[M-H]- 1195.5177 346.7
[M+NH4]+ 1214.5588 346.0
[M+K]+ 1235.4882 336.6
[M+H-H2O]+ 1179.5223 341.4
[M+HCOO]- 1241.5232 345.5
[M+CH3COO]- 1255.5389 346.9
[M+Na-2H]- 1217.4997 376.2
[M]+ 1196.5245 358.7
[M]- 1196.5255 358.7
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