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

7836
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 296.1
[M+Na]+ 1313.2007 315.4
[M-H]- 1289.2042 308.9
[M+NH4]+ 1308.2453 307.0
[M+K]+ 1329.1747 309.6
[M+H-H2O]+ 1273.2088 284.3
[M+HCOO]- 1335.2097 306.9
[M+CH3COO]- 1349.2254 308.3
[M+Na-2H]- 1311.1862 300.9
[M]+ 1290.2110 343.8
[M]- 1290.2120 343.8
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.