CID 16131764

Schembl14252835

Structural Information

Molecular Formula
C68H52F4O24
SMILES
C1=CC(=CC=C1C2C3=CC(=C(C=C3OCC(=O)O)OCC(=O)O)C(C4=CC(=C(C=C4OCC(=O)O)OCC(=O)O)C(C5=C(C=C(C(=C5)C(C6=C(C=C(C2=C6)OCC(=O)O)OCC(=O)O)C7=CC=C(C=C7)F)OCC(=O)O)OCC(=O)O)C8=CC=C(C=C8)F)C9=CC=C(C=C9)F)F
InChI
InChI=1S/C68H52F4O24/c69-37-9-1-33(2-10-37)65-41-17-43(51(91-27-59(77)78)21-49(41)89-25-57(73)74)66(34-3-11-38(70)12-4-34)45-19-47(55(95-31-63(85)86)23-53(45)93-29-61(81)82)68(36-7-15-40(72)16-8-36)48-20-46(54(94-30-62(83)84)24-56(48)96-32-64(87)88)67(35-5-13-39(71)14-6-35)44-18-42(65)50(90-26-58(75)76)22-52(44)92-28-60(79)80/h1-24,65-68H,25-32H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)
InChIKey
MUKLMEXUQHEQMG-UHFFFAOYSA-N
Compound name
2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetrakis(4-fluorophenyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1328.2784 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1329.2857 346.1
[M+Na]+ 1351.2676 355.5
[M-H]- 1327.2711 354.6
[M+NH4]+ 1346.3122 350.9
[M+K]+ 1367.2416 333.5
[M+H-H2O]+ 1311.2757 323.3
[M+HCOO]- 1373.2766 350.3
[M+CH3COO]- 1387.2923 351.2
[M+Na-2H]- 1349.2531 365.9
[M]+ 1328.2779 379.6
[M]- 1328.2789 379.6
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

patents stripe