CID 25058854

852288-18-7

Structural Information

Molecular Formula
C27H25NO6
SMILES
CC1(OC2=C(O1)C=C(C=C2)C[C@@H](C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C
InChI
InChI=1S/C27H25NO6/c1-27(2)33-23-12-11-16(14-24(23)34-27)13-22(25(29)30)28-26(31)32-15-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-12,14,21-22H,13,15H2,1-2H3,(H,28,31)(H,29,30)/t22-/m0/s1
InChIKey
SHZLOTJPHMTVDI-QFIPXVFZSA-N
Compound name
(2S)-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

105
Patents

459.16818 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.17546 209.8
[M+Na]+ 482.15740 215.4
[M-H]- 458.16090 219.3
[M+NH4]+ 477.20200 222.6
[M+K]+ 498.13134 213.8
[M+H-H2O]+ 442.16544 203.4
[M+HCOO]- 504.16638 224.6
[M+CH3COO]- 518.18203 218.5
[M+Na-2H]- 480.14285 210.1
[M]+ 459.16763 215.5
[M]- 459.16873 215.5
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

No patent data available for this compound.