CID 168266394

12218-96-1

Structural Information

Molecular Formula
C76H44F4O14S2
SMILES
C1=CC=C(C=C1)COC(=O)C2(C3=CC4=C(C=C3C5=C(O2)C=C(S5)C=C6C(C7=C(C6=O)C=C8C=C(C(=CC8=C7)F)F)O)C(OC9=C4SC(=C9)C=C1C(=O)C2=C(C1=O)C=C1C=C(C(=CC1=C2)F)F)(C(=O)OCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C76H44F4O14S2/c77-59-25-43-21-49-50(22-44(43)26-60(59)78)66(82)55(65(49)81)29-47-31-63-69(95-47)53-34-58-54(33-57(53)75(93-63,71(85)89-35-39-13-5-1-6-14-39)72(86)90-36-40-15-7-2-8-16-40)70-64(32-48(96-70)30-56-67(83)51-23-45-27-61(79)62(80)28-46(45)24-52(51)68(56)84)94-76(58,73(87)91-37-41-17-9-3-10-18-41)74(88)92-38-42-19-11-4-12-20-42/h1-34,65,81H,35-38H2
InChIKey
BKLMISUWLJMZDF-UHFFFAOYSA-N
Compound name
tetrabenzyl 6-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-16-[(6,7-difluoro-1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-10,10,20,20-tetracarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1320.2108 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1321.2181 309.4
[M+Na]+ 1343.2000 326.3
[M-H]- 1319.2035 322.5
[M+NH4]+ 1338.2446 319.9
[M+K]+ 1359.1740 319.5
[M+H-H2O]+ 1303.2081 300.1
[M+HCOO]- 1365.2090 319.7
[M+CH3COO]- 1379.2247 320.9
[M+Na-2H]- 1341.1855 323.0
[M]+ 1320.2103 358.4
[M]- 1320.2113 358.4
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

No patent data available for this compound.