CID 446165

R-2-{[4'-methoxy-(1,1'-biphenyl)-4-yl]-sulfonyl}-amino-6-methoxy-hex-4-ynoic acid

Structural Information

Molecular Formula
C20H21NO6S
SMILES
COCC#CC[C@H](C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)OC
InChI
InChI=1S/C20H21NO6S/c1-26-14-4-3-5-19(20(22)23)21-28(24,25)18-12-8-16(9-13-18)15-6-10-17(27-2)11-7-15/h6-13,19,21H,5,14H2,1-2H3,(H,22,23)/t19-/m1/s1
InChIKey
QJKGJGURDPRKGW-LJQANCHMSA-N
Compound name
(2R)-6-methoxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hex-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

403.10895 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.11623 204.0
[M+Na]+ 426.09817 210.9
[M-H]- 402.10167 206.8
[M+NH4]+ 421.14277 212.3
[M+K]+ 442.07211 206.0
[M+H-H2O]+ 386.10621 189.8
[M+HCOO]- 448.10715 213.3
[M+CH3COO]- 462.12280 222.1
[M+Na-2H]- 424.08362 202.4
[M]+ 403.10840 202.9
[M]- 403.10950 202.9
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