CID 132344121

2138145-57-8

Structural Information

Molecular Formula
C25H21NO5
SMILES
C1COC2=C(CN1C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C=CC(=C2)C(=O)O
InChI
InChI=1S/C25H21NO5/c27-24(28)16-9-10-17-14-26(11-12-30-23(17)13-16)25(29)31-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,13,22H,11-12,14-15H2,(H,27,28)
InChIKey
DGIRDUHNQWPKDC-UHFFFAOYSA-N
Compound name
4-(9H-fluoren-9-ylmethoxycarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.14197 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.14925 197.3
[M+Na]+ 438.13119 202.9
[M-H]- 414.13469 205.8
[M+NH4]+ 433.17579 208.0
[M+K]+ 454.10513 202.7
[M+H-H2O]+ 398.13923 190.6
[M+HCOO]- 460.14017 210.3
[M+CH3COO]- 474.15582 205.7
[M+Na-2H]- 436.11664 198.6
[M]+ 415.14142 196.4
[M]- 415.14252 196.4
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.