CID 86278283

199191-66-7

Structural Information

Molecular Formula
C22H23NO4S
SMILES
CN(CC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32)C(=O)CCC(=O)O
InChI
InChI=1S/C22H23NO4S/c1-23(21(24)11-12-22(25)26)14-13-19(20-10-5-15-28-20)27-18-9-4-7-16-6-2-3-8-17(16)18/h2-10,15,19H,11-14H2,1H3,(H,25,26)/t19-/m0/s1
InChIKey
AJLVEKJDKWHFDD-IBGZPJMESA-N
Compound name
4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

397.13477 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.14205 196.7
[M+Na]+ 420.12399 200.9
[M-H]- 396.12749 203.7
[M+NH4]+ 415.16859 209.9
[M+K]+ 436.09793 197.5
[M+H-H2O]+ 380.13203 188.6
[M+HCOO]- 442.13297 213.3
[M+CH3COO]- 456.14862 221.9
[M+Na-2H]- 418.10944 195.4
[M]+ 397.13422 203.3
[M]- 397.13532 203.3
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

patents stripe