CID 90684495

Phenol, tetrapropylene-, hydrogen phosphorodithioate

Structural Information

Molecular Formula
C36H43O2PS2
SMILES
CC1CC2=C3C(CC3=C4C(=C12)C5(C4(C)O)C(C5P(=S)(C6C(C67C8=C9C(CC9=C1C(CC1=C8C7(C)O)C)C)C)S)C)C
InChI
InChI=1S/C36H43O2PS2/c1-13-11-21-23(13)19-9-15(3)25(19)29-27(21)33(7,37)35(29)17(5)31(35)39(40,41)32-18(6)36(32)30-26-16(4)10-20(26)24-14(2)12-22(24)28(30)34(36,8)38/h13-18,31-32,37-38H,9-12H2,1-8H3,(H,40,41)
InChIKey
CJDFCOLENHVZBG-UHFFFAOYSA-N
Compound name
2-[(3'-hydroxy-3,3',7',11'-tetramethylspiro[cyclopropane-2,4'-tetracyclo[8.2.0.02,5.06,9]dodeca-1,5,9-triene]-1-yl)-sulfanylphosphinothioyl]-3,3',7',11'-tetramethylspiro[cyclopropane-1,4'-tetracyclo[8.2.0.02,5.06,9]dodeca-1,5,9-triene]-3'-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.2442 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.25148 217.1
[M+Na]+ 625.23342 214.7
[M-H]- 601.23692 219.0
[M+NH4]+ 620.27802 207.9
[M+K]+ 641.20736 217.9
[M+H-H2O]+ 585.24146 205.6
[M+HCOO]- 647.24240 212.1
[M+CH3COO]- 661.25805 277.1
[M+Na-2H]- 623.21887 208.3
[M]+ 602.24365 232.8
[M]- 602.24475 232.8
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.