CID 16131762

Schembl14252832

Structural Information

Molecular Formula
C60H44F4O20
SMILES
C1=CC(=CC=C1C2C3=CC(=C(C(=C3O)OCC(=O)O)O)C(C4=CC(=C(C(=C4O)OCC(=O)O)O)C(C5=C(C(=C(C(=C5)C(C6=C(C(=C(C2=C6)O)OCC(=O)O)O)C7=CC=C(C=C7)F)O)OCC(=O)O)O)C8=CC=C(C=C8)F)C9=CC=C(C=C9)F)F
InChI
InChI=1S/C60H44F4O20/c61-29-9-1-25(2-10-29)45-33-17-35(51(75)57(49(33)73)81-21-41(65)66)46(26-3-11-30(62)12-4-26)37-19-39(55(79)59(53(37)77)83-23-43(69)70)48(28-7-15-32(64)16-8-28)40-20-38(54(78)60(56(40)80)84-24-44(71)72)47(27-5-13-31(63)14-6-27)36-18-34(45)50(74)58(52(36)76)82-22-42(67)68/h1-20,45-48,73-80H,21-24H2,(H,65,66)(H,67,68)(H,69,70)(H,71,72)
InChIKey
ROXDRVQUKXTVCL-UHFFFAOYSA-N
Compound name
2-[[11,17,23-tris(carboxymethoxy)-2,8,14,20-tetrakis(4-fluorophenyl)-4,6,10,12,16,18,22,24-octahydroxy-5-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

1160.2362 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1161.2435 325.7
[M+Na]+ 1183.2254 338.5
[M-H]- 1159.2289 331.7
[M+NH4]+ 1178.2700 331.2
[M+K]+ 1199.1994 317.7
[M+H-H2O]+ 1143.2335 305.7
[M+HCOO]- 1205.2344 331.1
[M+CH3COO]- 1219.2501 332.5
[M+Na-2H]- 1181.2109 345.3
[M]+ 1160.2357 358.7
[M]- 1160.2367 358.7
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