CID 12144629

646068-80-6

Structural Information

Molecular Formula
C38H33NO4S
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SC[C@@H](CC(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
InChI
InChI=1S/C38H33NO4S/c40-36(41)24-30(39-37(42)43-25-35-33-22-12-10-20-31(33)32-21-11-13-23-34(32)35)26-44-38(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-23,30,35H,24-26H2,(H,39,42)(H,40,41)/t30-/m1/s1
InChIKey
IFMIEVGWSYSZOU-SSEXGKCCSA-N
Compound name
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-tritylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.213 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.220276 243.2
[M+Na]+ 622.202218 243.4
[M-H]- 598.205724 253.6
[M+NH4]+ 617.246823 246.7
[M+K]+ 638.176158 237.1
[M+H-H2O]+ 582.210260 232.6
[M+HCOO]- 644.211201 252.9
[M+CH3COO]- 658.226851 246.9
[M+Na-2H]- 620.187666 243.2
[M]+ 599.21245142 245.1
[M]- 599.21354858 245.1
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

No patent data available for this compound.