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 320.3
[M+Na]+ 1203.5095 318.9
[M-H]- 1179.5130 317.0
[M+NH4]+ 1198.5541 322.1
[M+K]+ 1219.4835 321.3
[M+H-H2O]+ 1163.5176 331.2
[M+HCOO]- 1225.5185 322.1
[M+CH3COO]- 1239.5342 323.7
[M+Na-2H]- 1201.4950 353.2
[M]+ 1180.5198 340.4
[M]- 1180.5208 340.4
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