CID 7015833

(2r)-3-(ethylsulfanyl)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

Structural Information

Molecular Formula
C20H21NO4S
SMILES
CCSC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C20H21NO4S/c1-2-26-12-18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,2,11-12H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1
InChIKey
OUXUHWHQQLGDQE-SFHVURJKSA-N
Compound name
(2R)-3-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

371.11914 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.126416 187.3
[M+Na]+ 394.108358 192.2
[M-H]- 370.111864 190.6
[M+NH4]+ 389.152963 202.6
[M+K]+ 410.082298 188.0
[M+H-H2O]+ 354.116400 181.0
[M+HCOO]- 416.117341 201.0
[M+CH3COO]- 430.132991 215.6
[M+Na-2H]- 392.093806 187.3
[M]+ 371.11859142 192.5
[M]- 371.11968858 192.5
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

patents stripe