CID 24748047

(1r)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

Structural Information

Molecular Formula
C16H19O7PS
SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)CCC[C@H](P(=O)(O)O)S(=O)(=O)O
InChI
InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1
InChIKey
RCGCZPXSRLLKCK-MRXNPFEDSA-N
Compound name
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

74
Patents

386.0589 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.06618 184.2
[M+Na]+ 409.04812 188.2
[M-H]- 385.05162 185.2
[M+NH4]+ 404.09272 193.6
[M+K]+ 425.02206 184.9
[M+H-H2O]+ 369.05616 174.4
[M+HCOO]- 431.05710 201.4
[M+CH3COO]- 445.07275 206.7
[M+Na-2H]- 407.03357 185.3
[M]+ 386.05835 187.6
[M]- 386.05945 187.6
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