CID 378723

Nsc661825

Structural Information

Molecular Formula
C25H32N2O7
SMILES
C1COCCOCCOC2=CC3=C(C=C2)N=C4C=CC(=CC4=C3N)OCCOCCOCCO1
InChI
InChI=1S/C25H32N2O7/c26-25-21-17-19-1-3-23(21)27-24-4-2-20(18-22(24)25)34-16-14-32-12-10-30-8-6-28-5-7-29-9-11-31-13-15-33-19/h1-4,17-18H,5-16H2,(H2,26,27)
InChIKey
SDXHPEIUMMSVSM-UHFFFAOYSA-N
Compound name
8,11,14,17,20,23,26-heptaoxa-32-azatetracyclo[25.3.1.13,7.14,30]tritriaconta-1,3,5,7(33),27(31),28,30(32)-heptaen-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.22095 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.22823 202.0
[M+Na]+ 495.21017 203.7
[M-H]- 471.21367 205.3
[M+NH4]+ 490.25477 199.2
[M+K]+ 511.18411 210.1
[M+H-H2O]+ 455.21821 197.8
[M+HCOO]- 517.21915 202.5
[M+CH3COO]- 531.23480 206.1
[M+Na-2H]- 493.19562 207.9
[M]+ 472.22040 199.6
[M]- 472.22150 199.6
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.