CID 138040489

2247103-13-3

Structural Information

Molecular Formula
C23H21N3O4
SMILES
CC1(C2=C(CN1C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=NN2)C(=O)O)C
InChI
InChI=1S/C23H21N3O4/c1-23(2)20-17(19(21(27)28)24-25-20)11-26(23)22(29)30-12-18-15-9-5-3-7-13(15)14-8-4-6-10-16(14)18/h3-10,18H,11-12H2,1-2H3,(H,24,25)(H,27,28)
InChIKey
VMTJFJOGQGUMGR-UHFFFAOYSA-N
Compound name
5-(9H-fluoren-9-ylmethoxycarbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.1532 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.160476 197.0
[M+Na]+ 426.142418 205.6
[M-H]- 402.145924 201.9
[M+NH4]+ 421.187023 212.7
[M+K]+ 442.116358 200.0
[M+H-H2O]+ 386.150460 190.0
[M+HCOO]- 448.151401 210.5
[M+CH3COO]- 462.167051 206.0
[M+Na-2H]- 424.127866 193.9
[M]+ 403.15265142 199.8
[M]- 403.15374858 199.8
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.