CID 132350609

503471-31-6

Structural Information

Molecular Formula
C21H17N3O4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCC4=NC=C(C=N4)C(=O)O
InChI
InChI=1S/C21H17N3O4/c25-20(26)13-9-22-19(23-10-13)11-24-21(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-10,18H,11-12H2,(H,24,27)(H,25,26)
InChIKey
VZMVBKVWDIQXJP-UHFFFAOYSA-N
Compound name
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.12192 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.12920 185.9
[M+Na]+ 398.11114 192.5
[M-H]- 374.11464 190.7
[M+NH4]+ 393.15574 197.4
[M+K]+ 414.08508 187.5
[M+H-H2O]+ 358.11918 176.2
[M+HCOO]- 420.12012 204.0
[M+CH3COO]- 434.13577 195.1
[M+Na-2H]- 396.09659 189.8
[M]+ 375.12137 188.1
[M]- 375.12247 188.1
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.