CID 11267350

10125-11-8

Structural Information

Molecular Formula
C18H18N2O4
SMILES
C1=CC(=CC=C1C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC=C(C=C3)O)O
InChI
InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1
InChIKey
NGPCLOGFGKJCBP-HOTGVXAUSA-N
Compound name
(3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

81
Patents

326.12665 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.13393 178.8
[M+Na]+ 349.11587 191.4
[M+NH4]+ 344.16047 183.8
[M+K]+ 365.08981 185.5
[M-H]- 325.11937 181.1
[M+Na-2H]- 347.10132 184.3
[M]+ 326.12610 180.9
[M]- 326.12720 180.9
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