CID 164352

133914-58-6

Structural Information

Molecular Formula
C48H68N2O15
SMILES
CCC1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)OC6CCC(C(O6)C)OC7CCC(C(O7)C)O)N(C)C)OC8CC(C(C(O8)C)O)N(C)C
InChI
InChI=1S/C48H68N2O15/c1-10-48(65-37-18-28(49(6)7)42(53)24(4)60-37)20-27-39(46(57)40-41(44(27)55)45(56)38-26(43(40)54)12-11-13-31(38)52)33(21-48)63-36-19-29(50(8)9)47(25(5)61-36)64-35-17-15-32(23(3)59-35)62-34-16-14-30(51)22(2)58-34/h11-13,22-25,28-30,32-37,42,47,51-53,55,57H,10,14-21H2,1-9H3
InChIKey
LDUVDGXPXDRENL-UHFFFAOYSA-N
Compound name
9-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-7-[4-(dimethylamino)-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-1,6,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

912.462 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.46928 306.9
[M+Na]+ 935.45122 308.7
[M-H]- 911.45472 303.8
[M+NH4]+ 930.49582 308.3
[M+K]+ 951.42516 303.7
[M+H-H2O]+ 895.45926 300.8
[M+HCOO]- 957.46020 308.8
[M+CH3COO]- 971.47585 311.1
[M+Na-2H]- 933.43667 337.4
[M]+ 912.46145 324.7
[M]- 912.46255 324.7
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