CID 129909553

Eutypellazine j

Structural Information

Molecular Formula
C20H22N2O3S2
SMILES
CS[C@@]1(C(=O)N[C@](C(=O)N1)(CC2=CC=CC=C2O)SC)CC3=CC=CC=C3
InChI
InChI=1S/C20H22N2O3S2/c1-26-19(12-14-8-4-3-5-9-14)17(24)22-20(27-2,18(25)21-19)13-15-10-6-7-11-16(15)23/h3-11,23H,12-13H2,1-2H3,(H,21,25)(H,22,24)/t19-,20-/m1/s1
InChIKey
ISTWVTSUKTVELB-WOJBJXKFSA-N
Compound name
(3R,6R)-3-benzyl-6-[(2-hydroxyphenyl)methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.10718 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.11446 187.7
[M+Na]+ 425.09640 194.2
[M-H]- 401.09990 189.4
[M+NH4]+ 420.14100 198.2
[M+K]+ 441.07034 185.6
[M+H-H2O]+ 385.10444 180.4
[M+HCOO]- 447.10538 191.0
[M+CH3COO]- 461.12103 194.5
[M+Na-2H]- 423.08185 188.6
[M]+ 402.10663 186.3
[M]- 402.10773 186.3
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.