CID 10995693

177582-21-7

Structural Information

Molecular Formula
C38H33NO5S
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SC[C@@H](C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
InChI
InChI=1S/C38H33NO5S/c1-43-29-22-20-28(21-23-29)38(26-12-4-2-5-13-26,27-14-6-3-7-15-27)45-25-35(36(40)41)39-37(42)44-24-34-32-18-10-8-16-30(32)31-17-9-11-19-33(31)34/h2-23,34-35H,24-25H2,1H3,(H,39,42)(H,40,41)/t35-/m0/s1
InChIKey
LOBUWFUSGOYXQX-DHUJRADRSA-N
Compound name
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

435
Patents

615.20795 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.21523 246.6
[M+Na]+ 638.19717 247.1
[M-H]- 614.20067 257.4
[M+NH4]+ 633.24177 249.6
[M+K]+ 654.17111 241.9
[M+H-H2O]+ 598.20521 236.0
[M+HCOO]- 660.20615 256.4
[M+CH3COO]- 674.22180 250.4
[M+Na-2H]- 636.18262 246.4
[M]+ 615.20740 250.3
[M]- 615.20850 250.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe