CID 3071162

1-piperazineethanol, 4-(diphenylmethyl)-alpha-(4-hydroxyphenyl)-beta-methyl-, (r*,r*)-(+-)-, (r-(r*,r*))-2,3-dihydroxybutanedioate (2:1) (salt)

Structural Information

Molecular Formula
C26H30N2O2
SMILES
C[C@H]([C@@H](C1=CC=C(C=C1)O)O)N2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C26H30N2O2/c1-20(26(30)23-12-14-24(29)15-13-23)27-16-18-28(19-17-27)25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,20,25-26,29-30H,16-19H2,1H3/t20-,26+/m1/s1
InChIKey
RTOAUJZAHZXOBL-IBVKSMDESA-N
Compound name
4-[(1R,2R)-2-(4-benzhydrylpiperazin-1-yl)-1-hydroxypropyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.23074 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.23802 198.9
[M+Na]+ 425.21996 199.1
[M-H]- 401.22346 204.1
[M+NH4]+ 420.26456 203.5
[M+K]+ 441.19390 192.7
[M+H-H2O]+ 385.22800 186.6
[M+HCOO]- 447.22894 208.8
[M+CH3COO]- 461.24459 204.0
[M+Na-2H]- 423.20541 197.0
[M]+ 402.23019 191.2
[M]- 402.23129 191.2
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.