CID 3077402

134186-02-0

Structural Information

Molecular Formula
C20H26N6O7
SMILES
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)[C@H]4CO[C@H]5[C@@H]4OC[C@@H]5O[N+](=O)[O-])N)OC
InChI
InChI=1S/C20H26N6O7/c1-29-14-7-11-12(8-15(14)30-2)22-20(23-19(11)21)25-5-3-24(4-6-25)13-9-31-18-16(33-26(27)28)10-32-17(13)18/h7-8,13,16-18H,3-6,9-10H2,1-2H3,(H2,21,22,23)/t13-,16-,17+,18+/m0/s1
InChIKey
YYFZLLKZSPNTMQ-VIBAHUMZSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.1863 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.19358 203.4
[M+Na]+ 485.17552 206.0
[M-H]- 461.17902 210.5
[M+NH4]+ 480.22012 206.8
[M+K]+ 501.14946 201.2
[M+H-H2O]+ 445.18356 197.3
[M+HCOO]- 507.18450 213.7
[M+CH3COO]- 521.20015 230.8
[M+Na-2H]- 483.16097 204.5
[M]+ 462.18575 201.9
[M]- 462.18685 201.9
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.