CID 160289

87385-19-1

Structural Information

Molecular Formula
C60H80N2O22
SMILES
CCC1(CC(C2=C(C1OC3CC(C(C(O3)C)OC4CC5C(C(O4)C)OC6C(O5)CC(=O)C(O6)C)N(C)C)C(=C7C(=C2O)C(=O)C8=C(C7=O)C=CC=C8O)O)OC9C(OC(CC9N(C)C)OC1CC2C(C(O1)C)OC1C(O2)CC(=O)C(O1)C)C)O
InChI
InChI=1S/C60H80N2O22/c1-12-60(70)22-39(79-53-25(4)71-40(16-30(53)61(8)9)80-42-20-35-55(27(6)73-42)83-58-37(77-35)18-33(64)23(2)75-58)45-48(52(69)46-47(51(45)68)50(67)44-29(49(46)66)14-13-15-32(44)63)57(60)82-41-17-31(62(10)11)54(26(5)72-41)81-43-21-36-56(28(7)74-43)84-59-38(78-36)19-34(65)24(3)76-59/h13-15,23-28,30-31,35-43,53-59,63,68-70H,12,16-22H2,1-11H3
InChIKey
XOWBSQHTLMJEJN-UHFFFAOYSA-N
Compound name
10-[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-7-[4-(dimethylamino)-6-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-2-methyloxan-3-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

7
References

0
Patents

1180.5203 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1181.5276 334.2
[M+Na]+ 1203.5095 332.7
[M+NH4]+ 1198.5541 334.1
[M+K]+ 1219.4835 342.6
[M-H]- 1179.5130 330.6
[M+Na-2H]- 1201.4950 357.6
[M]+ 1180.5198 333.5
[M]- 1180.5208 333.5
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

No patent data available for this compound.