CID 170387

Einecs 254-962-3

Structural Information

Molecular Formula
C38H23Cl3O2
SMILES
CCOC1=C2C=CC3=C4C(=CC5=C(C6=CC=CC=C6C7=C5C4=C(C=C7)C8=C3C2=C(C9=CC=CC=C91)C(=C8Cl)Cl)OCC)Cl
InChI
InChI=1S/C38H23Cl3O2/c1-3-42-37-22-12-8-6-10-19(22)33-32-25(37)16-15-23-29-27(39)17-26-28-20(18-9-5-7-11-21(18)38(26)43-4-2)13-14-24(30(28)29)34(31(23)32)36(41)35(33)40/h5-17H,3-4H2,1-2H3
InChIKey
ZKTIYNAZFIWRSM-UHFFFAOYSA-N
Compound name
15,29,30-trichloro-12,21-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-heptadecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.07635 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.08363 242.4
[M+Na]+ 639.06557 254.3
[M-H]- 615.06907 247.7
[M+NH4]+ 634.11017 253.2
[M+K]+ 655.03951 246.8
[M+H-H2O]+ 599.07361 226.9
[M+HCOO]- 661.07455 240.8
[M+CH3COO]- 675.09020 247.4
[M+Na-2H]- 637.05102 247.0
[M]+ 616.07580 258.4
[M]- 616.07690 258.4
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.