CID 160291

Ditrisarubicin a

Structural Information

Molecular Formula
C60H82N2O22
SMILES
CCC1(CC(C2=C(C1OC3CC(C(C(O3)C)OC4CC(C(C(O4)C)OC5CCC(=O)C(O5)C)O)N(C)C)C(=C6C(=C2O)C(=O)C7=C(C6=O)C=CC=C7O)O)OC8CC(C(C(O8)C)OC9CC1C(C(O9)C)OC2C(O1)CC(=O)C(O2)C)N(C)C)O
InChI
InChI=1S/C60H82N2O22/c1-12-60(71)23-39(79-41-18-31(61(8)9)55(26(4)73-41)82-44-22-37-57(29(7)76-44)84-59-38(78-37)20-35(65)25(3)77-59)46-49(53(70)47-48(52(46)69)51(68)45-30(50(47)67)14-13-15-34(45)64)58(60)83-42-19-32(62(10)11)54(27(5)74-42)81-43-21-36(66)56(28(6)75-43)80-40-17-16-33(63)24(2)72-40/h13-15,24-29,31-32,36-44,54-59,64,66,69-71H,12,16-23H2,1-11H3
InChIKey
YSHFQLRUHOZEFD-UHFFFAOYSA-N
Compound name
7-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

1182.5359 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1183.5432 339.6
[M+Na]+ 1205.5251 338.1
[M+NH4]+ 1200.5697 339.7
[M+K]+ 1221.4991 347.0
[M-H]- 1181.5286 335.8
[M+Na-2H]- 1203.5106 364.1
[M]+ 1182.5354 339.1
[M]- 1182.5364 339.1
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