CID 3073280

147879-85-4

Structural Information

Molecular Formula
C35H41N3O6S
SMILES
CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OC(CNC(=O)CCC2=CC=CC=C2)CNC(=O)CCC3=CC=CC=C3
InChI
InChI=1S/C35H41N3O6S/c1-26(39)45-25-30(21-29-15-9-4-10-16-29)35(43)38-24-34(42)44-31(22-36-32(40)19-17-27-11-5-2-6-12-27)23-37-33(41)20-18-28-13-7-3-8-14-28/h2-16,30-31H,17-25H2,1H3,(H,36,40)(H,37,41)(H,38,43)
InChIKey
MRSFBDXXTLBMSE-UHFFFAOYSA-N
Compound name
1,3-bis(3-phenylpropanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

631.2716 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.27888 254.4
[M+Na]+ 654.26082 248.1
[M-H]- 630.26432 259.7
[M+NH4]+ 649.30542 252.5
[M+K]+ 670.23476 244.7
[M+H-H2O]+ 614.26886 241.9
[M+HCOO]- 676.26980 265.6
[M+CH3COO]- 690.28545 268.9
[M+Na-2H]- 652.24627 248.6
[M]+ 631.27105 257.9
[M]- 631.27215 257.9
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.