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]+ 1197.532276 344.1
[M+Na]+ 1219.514218 344.3
[M-H]- 1195.517724 346.7
[M+NH4]+ 1214.558823 346.0
[M+K]+ 1235.488158 336.6
[M+H-H2O]+ 1179.522260 341.4
[M+HCOO]- 1241.523201 345.5
[M+CH3COO]- 1255.538851 346.9
[M+Na-2H]- 1217.499666 376.2
[M]+ 1196.52445142 358.7
[M]- 1196.52554858 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