CID 394571

Nsc698137

Structural Information

Molecular Formula
C25H39N5O9
SMILES
COC1=C2CNC(=O)CN3CCOCCOCCN(CCOCCOCC3)CC(=O)NCC1=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C25H39N5O9/c1-35-25-20-14-22(30(33)34)15-21(25)17-27-24(32)19-29-4-8-38-11-10-36-6-2-28(18-23(31)26-16-20)3-7-37-12-13-39-9-5-29/h14-15H,2-13,16-19H2,1H3,(H,26,31)(H,27,32)
InChIKey
GXLFGRWMAFCLDG-UHFFFAOYSA-N
Compound name
32-methoxy-8-nitro-18,21,26,29-tetraoxa-1,4,12,15-tetrazatricyclo[13.8.8.16,10]dotriaconta-6,8,10(32)-triene-3,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.2748 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.28208 239.0
[M+Na]+ 576.26402 240.1
[M-H]- 552.26752 228.8
[M+NH4]+ 571.30862 236.8
[M+K]+ 592.23796 227.7
[M+H-H2O]+ 536.27206 222.7
[M+HCOO]- 598.27300 238.7
[M+CH3COO]- 612.28865 242.0
[M+Na-2H]- 574.24947 240.8
[M]+ 553.27425 248.5
[M]- 553.27535 248.5
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.