CID 168266279

9031-94-1

Structural Information

Molecular Formula
C74H42F4N2O12S2
SMILES
C1=CC=C(C=C1)COC(=O)C2(C3=CC4=C(C=C3C5=C2N=C(S5)C=C6C(C7=C(C6=O)C=C8C=C(C(=CC8=C7)F)F)O)C(C9=C4SC(=N9)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/C74H42F4N2O12S2/c75-55-25-41-21-45-46(22-42(41)26-56(55)76)62(82)51(61(45)81)31-59-79-67-65(93-59)49-30-54-50(29-53(49)73(67,69(85)89-33-37-13-5-1-6-14-37)70(86)90-34-38-15-7-2-8-16-38)66-68(74(54,71(87)91-35-39-17-9-3-10-18-39)72(88)92-36-40-19-11-4-12-20-40)80-60(94-66)32-52-63(83)47-23-43-27-57(77)58(78)28-44(43)24-48(47)64(52)84/h1-32,61,81H,33-36H2
InChIKey
XSAWDVWPTLJVKL-UHFFFAOYSA-N
Compound name
tetrabenzyl 6-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-15-[(6,7-difluoro-1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-5,14-dithia-7,16-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene-9,9,18,18-tetracarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7829
References

0
Patents

1290.2115 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1291.2188 234.7
[M+Na]+ 1313.2007 242.3
[M+NH4]+ 1308.2453 240.3
[M+K]+ 1329.1747 248.2
[M-H]- 1289.2042 238.7
[M+Na-2H]- 1311.1862 249.1
[M]+ 1290.2110 238.8
[M]- 1290.2120 238.8
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.