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]+ 463.193576 203.4
[M+Na]+ 485.175518 206.0
[M-H]- 461.179024 210.5
[M+NH4]+ 480.220123 206.8
[M+K]+ 501.149458 201.2
[M+H-H2O]+ 445.183560 197.3
[M+HCOO]- 507.184501 213.7
[M+CH3COO]- 521.200151 230.8
[M+Na-2H]- 483.160966 204.5
[M]+ 462.18575142 201.9
[M]- 462.18684858 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.