CID 39345612

1212250-46-8

Structural Information

Molecular Formula
C23H25NO4
SMILES
C1CC[C@H]([C@H](CC1)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O
InChI
InChI=1S/C23H25NO4/c25-22(26)19-12-2-1-3-13-21(19)24-23(27)28-14-20-17-10-6-4-8-15(17)16-9-5-7-11-18(16)20/h4-11,19-21H,1-3,12-14H2,(H,24,27)(H,25,26)/t19-,21+/m1/s1
InChIKey
XHSIQBBMUSBJOO-CTNGQTDRSA-N
Compound name
(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.17834 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.18562 190.0
[M+Na]+ 402.16756 192.3
[M-H]- 378.17106 197.4
[M+NH4]+ 397.21216 203.3
[M+K]+ 418.14150 191.9
[M+H-H2O]+ 362.17560 184.2
[M+HCOO]- 424.17654 205.6
[M+CH3COO]- 438.19219 198.1
[M+Na-2H]- 400.15301 189.5
[M]+ 379.17779 185.0
[M]- 379.17889 185.0
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

No patent data available for this compound.