CID 455961

Trikendiol

Structural Information

Molecular Formula
C38H46N2O4
SMILES
CCC1=C(C2=C([C@H](C[C@@]2(C)O)C)C(=C1C3=CC(=C(N3)O)C4=CC(=NC4=O)C5=C(C6=C(C(=C5CC)C)[C@@](C[C@H]6C)(C)O)C)C)C
InChI
InChI=1S/C38H46N2O4/c1-11-23-19(5)33-29(17(3)15-37(33,9)43)21(7)31(23)27-13-25(35(41)39-27)26-14-28(40-36(26)42)32-22(8)30-18(4)16-38(10,44)34(30)20(6)24(32)12-2/h13-14,17-18,39,41,43-44H,11-12,15-16H2,1-10H3/t17-,18+,37+,38-/m0/s1
InChIKey
VVTGUYHEFILMRL-KHRUTXNLSA-N
Compound name
5-[(1S,3R)-6-ethyl-1-hydroxy-1,3,4,7-tetramethyl-2,3-dihydroinden-5-yl]-3-[5-[(1R,3S)-6-ethyl-1-hydroxy-1,3,4,7-tetramethyl-2,3-dihydroinden-5-yl]-2-hydroxy-1H-pyrrol-3-yl]pyrrol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

594.34576 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.35304 243.8
[M+Na]+ 617.33498 254.4
[M-H]- 593.33848 255.1
[M+NH4]+ 612.37958 256.7
[M+K]+ 633.30892 246.4
[M+H-H2O]+ 577.34302 240.8
[M+HCOO]- 639.34396 254.2
[M+CH3COO]- 653.35961 251.2
[M+Na-2H]- 615.32043 229.1
[M]+ 594.34521 250.5
[M]- 594.34631 250.5
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.