CID 135537767

Brn 6022835

Structural Information

Molecular Formula
C21H21N5O5
SMILES
C1CCN(C1)CN2C3=CC=CC=C3C(=C2O)N=NC(=O)COC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H21N5O5/c27-19(13-31-16-9-7-15(8-10-16)26(29)30)22-23-20-17-5-1-2-6-18(17)25(21(20)28)14-24-11-3-4-12-24/h1-2,5-10,28H,3-4,11-14H2
InChIKey
QBVHXDTWXQQAPK-UHFFFAOYSA-N
Compound name
N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-2-(4-nitrophenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.15427 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.16155 194.3
[M+Na]+ 446.14349 197.8
[M-H]- 422.14699 204.2
[M+NH4]+ 441.18809 204.2
[M+K]+ 462.11743 190.6
[M+H-H2O]+ 406.15153 188.0
[M+HCOO]- 468.15247 218.7
[M+CH3COO]- 482.16812 224.6
[M+Na-2H]- 444.12894 198.7
[M]+ 423.15372 195.2
[M]- 423.15482 195.2
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.