CID 10368303

159680-21-4

Structural Information

Molecular Formula
C27H26N2O5S
SMILES
C1=CC=C(C=C1)CC(=O)NCSC[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C27H26N2O5S/c30-25(14-18-8-2-1-3-9-18)28-17-35-16-24(26(31)32)29-27(33)34-15-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,28,30)(H,29,33)(H,31,32)/t24-/m0/s1
InChIKey
UBFAZPXACZPNQB-DEOSSOPVSA-N
Compound name
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(2-phenylacetyl)amino]methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.15625 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.16353 214.8
[M+Na]+ 513.14547 216.2
[M-H]- 489.14897 220.2
[M+NH4]+ 508.19007 223.7
[M+K]+ 529.11941 211.7
[M+H-H2O]+ 473.15351 206.5
[M+HCOO]- 535.15445 227.8
[M+CH3COO]- 549.17010 239.1
[M+Na-2H]- 511.13092 214.5
[M]+ 490.15570 219.0
[M]- 490.15680 219.0
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.