CID 21151304

73179-39-2

Structural Information

Molecular Formula
C66H87O4PS3
SMILES
CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)P(=O)(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)C)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/c1-37-25-49(67)43(61(7,8)9)31-55(37)72-58-34-46(64(16,17)18)52(28-40(58)4)71(70,53-29-41(5)59(35-47(53)65(19,20)21)73-56-32-44(62(10,11)12)50(68)26-38(56)2)54-30-42(6)60(36-48(54)66(22,23)24)74-57-33-45(63(13,14)15)51(69)27-39(57)3/h25-36,67-69H,1-24H3
InChIKey
KPKZVZIKEBUJMS-UHFFFAOYSA-N
Compound name
4-[4-bis[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl]phosphoryl-5-tert-butyl-2-methylphenyl]sulfanyl-2-tert-butyl-5-methylphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1070.5504 Da
Monoisotopic Mass

21.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1071.557676 293.0
[M+Na]+ 1093.539618 288.1
[M-H]- 1069.543124 299.4
[M+NH4]+ 1088.584223 278.3
[M+K]+ 1109.513558 287.3
[M+H-H2O]+ 1053.547660 276.5
[M+HCOO]- 1115.548601 283.7
[M+CH3COO]- 1129.564251 335.6
[M+Na-2H]- 1091.525066 314.6
[M]+ 1070.54985142 299.3
[M]- 1070.55094858 299.3
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.