CID 22490610

(s)-2-(9h-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfonylbutanoic acid

Structural Information

Molecular Formula
C20H21NO6S
SMILES
CS(=O)(=O)CCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C20H21NO6S/c1-28(25,26)11-10-18(19(22)23)21-20(24)27-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)
InChIKey
KJLKPACOHZKRFM-UHFFFAOYSA-N
Compound name
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfonylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

403.10895 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.11623 192.8
[M+Na]+ 426.09817 197.7
[M-H]- 402.10167 196.1
[M+NH4]+ 421.14277 206.4
[M+K]+ 442.07211 194.6
[M+H-H2O]+ 386.10621 187.0
[M+HCOO]- 448.10715 205.6
[M+CH3COO]- 462.12280 219.1
[M+Na-2H]- 424.08362 194.7
[M]+ 403.10840 199.0
[M]- 403.10950 199.0
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

patents stripe