CID 135423393

479423-24-0

Structural Information

Molecular Formula
C36H54N4O2S
SMILES
CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C=N[C@@H]2CCCC[C@H]2NC(=S)N[C@H](C(=O)N(C)CC3=CC=CC=C3)C(C)(C)C
InChI
InChI=1S/C36H54N4O2S/c1-34(2,3)26-20-25(30(41)27(21-26)35(4,5)6)22-37-28-18-14-15-19-29(28)38-33(43)39-31(36(7,8)9)32(42)40(10)23-24-16-12-11-13-17-24/h11-13,16-17,20-22,28-29,31,41H,14-15,18-19,23H2,1-10H3,(H2,38,39,43)/t28-,29-,31-/m1/s1
InChIKey
IJFFARBIZKKZOA-QPWMFTQFSA-N
Compound name
(2S)-N-benzyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]carbamothioylamino]-N,3,3-trimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.3967 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.40398 251.5
[M+Na]+ 629.38592 255.7
[M+NH4]+ 624.43052 254.7
[M+K]+ 645.35986 249.7
[M-H]- 605.38942 256.0
[M+Na-2H]- 627.37137 255.8
[M]+ 606.39615 253.6
[M]- 606.39725 253.6
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

No patent data available for this compound.