CID 64913

63684-32-2

Structural Information

Molecular Formula
C18H18O4S2
SMILES
C1=CC=C(C=C1)C(CC(=O)O)SSC(CC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C18H18O4S2/c19-17(20)11-15(13-7-3-1-4-8-13)23-24-16(12-18(21)22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)
InChIKey
QEUYTFJIJXIVLP-UHFFFAOYSA-N
Compound name
3-[(2-carboxy-1-phenylethyl)disulfanyl]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

362.06464 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.07192 181.4
[M+Na]+ 385.05386 184.0
[M-H]- 361.05736 183.6
[M+NH4]+ 380.09846 192.0
[M+K]+ 401.02780 178.3
[M+H-H2O]+ 345.06190 174.0
[M+HCOO]- 407.06284 187.8
[M+CH3COO]- 421.07849 206.9
[M+Na-2H]- 383.03931 178.8
[M]+ 362.06409 183.1
[M]- 362.06519 183.1
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