CID 2761684

270262-98-1

Structural Information

Molecular Formula
C23H21NO4S
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC4=CC=CS4)CC(=O)O
InChI
InChI=1S/C23H21NO4S/c25-22(26)13-15(12-16-6-5-11-29-16)24-23(27)28-14-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-11,15,21H,12-14H2,(H,24,27)(H,25,26)/t15-/m1/s1
InChIKey
BESSJJJDKGERSD-OAHLLOKOSA-N
Compound name
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-thiophen-2-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.11914 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.12642 198.0
[M+Na]+ 430.10836 202.9
[M-H]- 406.11186 205.1
[M+NH4]+ 425.15296 213.3
[M+K]+ 446.08230 198.4
[M+H-H2O]+ 390.11640 192.0
[M+HCOO]- 452.11734 213.2
[M+CH3COO]- 466.13299 220.4
[M+Na-2H]- 428.09381 196.2
[M]+ 407.11859 202.9
[M]- 407.11969 202.9
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.