CID 385936

Nsc677399

Structural Information

Molecular Formula
C21H23NO4S
SMILES
COC(=O)C(CCSC)NC(=O)CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C21H23NO4S/c1-26-21(25)18(12-13-27-2)22-19(23)14-15-8-10-17(11-9-15)20(24)16-6-4-3-5-7-16/h3-11,18H,12-14H2,1-2H3,(H,22,23)
InChIKey
YJYKIZCLINNOKP-UHFFFAOYSA-N
Compound name
methyl 2-[[2-(4-benzoylphenyl)acetyl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.13477 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.14205 193.2
[M+Na]+ 408.12399 196.0
[M-H]- 384.12749 198.7
[M+NH4]+ 403.16859 204.0
[M+K]+ 424.09793 192.2
[M+H-H2O]+ 368.13203 184.2
[M+HCOO]- 430.13297 208.3
[M+CH3COO]- 444.14862 220.4
[M+Na-2H]- 406.10944 190.6
[M]+ 385.13422 197.5
[M]- 385.13532 197.5
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.