CID 14401630

84633-54-5

Structural Information

Molecular Formula
C56H84O10
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCC(CO)(COC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)COC(=O)CCC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C56H84O10/c1-50(2,3)38-25-35(26-39(47(38)61)51(4,5)6)19-22-44(58)64-32-56(31-57,33-65-45(59)23-20-36-27-40(52(7,8)9)48(62)41(28-36)53(10,11)12)34-66-46(60)24-21-37-29-42(54(13,14)15)49(63)43(30-37)55(16,17)18/h25-30,57,61-63H,19-24,31-34H2,1-18H3
InChIKey
PLTOWUBLEPQHQC-UHFFFAOYSA-N
Compound name
[2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxypropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

51
Patents

916.60645 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.61373 255.1
[M+Na]+ 939.59567 256.6
[M-H]- 915.59917 262.7
[M+NH4]+ 934.64027 267.0
[M+K]+ 955.56961 266.4
[M+H-H2O]+ 899.60371 243.7
[M+HCOO]- 961.60465 269.1
[M+CH3COO]- 975.62030 314.3
[M+Na-2H]- 937.58112 240.4
[M]+ 916.60590 266.8
[M]- 916.60700 266.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe