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]+ 600.22028 243.2
[M+Na]+ 622.20222 243.4
[M-H]- 598.20572 253.6
[M+NH4]+ 617.24682 246.7
[M+K]+ 638.17616 237.1
[M+H-H2O]+ 582.21026 232.6
[M+HCOO]- 644.21120 252.9
[M+CH3COO]- 658.22685 246.9
[M+Na-2H]- 620.18767 243.2
[M]+ 599.21245 245.1
[M]- 599.21355 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.