CID 13153071

Niosh/mu4426000

Structural Information

Molecular Formula
C21H23BrO3
SMILES
C1CCC(CC1)C2=CC=C(C=C2)[C@H]([C@@H](C3=CC=C(C=C3)Br)O)C(=O)O
InChI
InChI=1S/C21H23BrO3/c22-18-12-10-17(11-13-18)20(23)19(21(24)25)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-14,19-20,23H,1-5H2,(H,24,25)/t19-,20-/m1/s1
InChIKey
HVGUIMJIBGJWSR-WOJBJXKFSA-N
Compound name
(2R,3S)-3-(4-bromophenyl)-2-(4-cyclohexylphenyl)-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.08307 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.09035 191.3
[M+Na]+ 425.07229 195.4
[M-H]- 401.07579 198.8
[M+NH4]+ 420.11689 203.3
[M+K]+ 441.04623 183.5
[M+H-H2O]+ 385.08033 189.2
[M+HCOO]- 447.08127 202.7
[M+CH3COO]- 461.09692 213.6
[M+Na-2H]- 423.05774 189.8
[M]+ 402.08252 203.4
[M]- 402.08362 203.4
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.