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]+ 1321.218076 309.4
[M+Na]+ 1343.200018 326.3
[M-H]- 1319.203524 322.5
[M+NH4]+ 1338.244623 319.9
[M+K]+ 1359.173958 319.5
[M+H-H2O]+ 1303.208060 300.1
[M+HCOO]- 1365.209001 319.7
[M+CH3COO]- 1379.224651 320.9
[M+Na-2H]- 1341.185466 323.0
[M]+ 1320.21025142 358.4
[M]- 1320.21134858 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.