CID 16131763

Ac-1 (1151c)

Structural Information

Molecular Formula
C76H60F4O36
SMILES
C1=CC(=CC=C1C2C3=CC(=C(C(=C3OCC(=O)O)OCC(=O)O)OCC(=O)O)C(C4=CC(=C(C(=C4OCC(=O)O)OCC(=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)OCC(=O)O)C7=CC=C(C=C7)F)OCC(=O)O)OCC(=O)O)OCC(=O)O)C8=CC=C(C=C8)F)C9=CC=C(C=C9)F)F
InChI
InChI=1S/C76H60F4O36/c77-37-9-1-33(2-10-37)61-41-17-43(67(107-23-51(85)86)73(113-29-57(97)98)65(41)105-21-49(81)82)62(34-3-11-38(78)12-4-34)45-19-47(71(111-27-55(93)94)75(115-31-59(101)102)69(45)109-25-53(89)90)64(36-7-15-40(80)16-8-36)48-20-46(70(110-26-54(91)92)76(116-32-60(103)104)72(48)112-28-56(95)96)63(35-5-13-39(79)14-6-35)44-18-42(61)66(106-22-50(83)84)74(114-30-58(99)100)68(44)108-24-52(87)88/h1-20,61-64H,21-32H2,(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)
InChIKey
RAXPZQCJYLCPQM-UHFFFAOYSA-N
Compound name
2-[[5,6,10,11,12,16,17,18,22,23,24-undecakis(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

0
Patents

1624.28 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1625.2873 375.1
[M+Na]+ 1647.2692 380.3
[M-H]- 1623.2727 387.3
[M+NH4]+ 1642.3138 378.6
[M+K]+ 1663.2432 359.9
[M+H-H2O]+ 1607.2773 353.4
[M+HCOO]- 1669.2782 377.2
[M+CH3COO]- 1683.2939 377.2
[M+Na-2H]- 1645.2547 396.9
[M]+ 1624.2795 395.1
[M]- 1624.2805 395.1
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.