CID 21885515

B6q7n3z8gr

Structural Information

Molecular Formula
C54H81N3O6
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)N2CN(CN(C2)C(=O)CCC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)C(=O)CCC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C54H81N3O6/c1-49(2,3)37-25-34(26-38(46(37)61)50(4,5)6)19-22-43(58)55-31-56(44(59)23-20-35-27-39(51(7,8)9)47(62)40(28-35)52(10,11)12)33-57(32-55)45(60)24-21-36-29-41(53(13,14)15)48(63)42(30-36)54(16,17)18/h25-30,61-63H,19-24,31-33H2,1-18H3
InChIKey
VMDYMJSKWCVEEB-UHFFFAOYSA-N
Compound name
1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5832
Patents

867.61255 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.61983 296.7
[M+Na]+ 890.60177 293.1
[M-H]- 866.60527 299.8
[M+NH4]+ 885.64637 262.0
[M+K]+ 906.57571 292.6
[M+H-H2O]+ 850.60981 287.1
[M+HCOO]- 912.61075 272.3
[M+CH3COO]- 926.62640 311.5
[M+Na-2H]- 888.58722 289.0
[M]+ 867.61200 300.5
[M]- 867.61310 300.5
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.