CID 3037294

Ns00127230

Structural Information

Molecular Formula
C66H87O4PS3
SMILES
CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)P(C3=C(C=C(C(=C3)C)SC4=CC(=C(C=C4C)O)C(C)(C)C)C(C)(C)C)C5=C(C=C(C(=C5)CO)SC6=CC(=C(C=C6C)O)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)O
InChI
InChI=1S/C66H87O4PS3/c1-37-24-49(68)43(61(6,7)8)30-55(37)72-58-33-46(64(15,16)17)52(27-40(58)4)71(53-28-41(5)59(34-47(53)65(18,19)20)73-56-31-44(62(9,10)11)50(69)25-38(56)2)54-29-42(36-67)60(35-48(54)66(21,22)23)74-57-32-45(63(12,13)14)51(70)26-39(57)3/h24-35,67-70H,36H2,1-23H3
InChIKey
ZKJZBCSEEXHPKH-UHFFFAOYSA-N
Compound name
2-tert-butyl-4-[5-tert-butyl-4-[[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-(hydroxymethyl)phenyl]-[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl]phosphanyl]-2-methylphenyl]sulfanyl-5-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1070.5504 Da
Monoisotopic Mass

20.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1071.557676 294.8
[M+Na]+ 1093.539618 288.8
[M-H]- 1069.543124 299.9
[M+NH4]+ 1088.584223 279.3
[M+K]+ 1109.513558 287.6
[M+H-H2O]+ 1053.547660 278.9
[M+HCOO]- 1115.548601 284.2
[M+CH3COO]- 1129.564251 335.8
[M+Na-2H]- 1091.525066 319.4
[M]+ 1070.54985142 337.8
[M]- 1070.55094858 337.8
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.