CID 71509318

Foscenvivint

Structural Information

Molecular Formula
C33H35N6O7P
SMILES
C[C@H]1[C@H]2N([C@H](C(=O)N1CC3=CC=CC4=C3N=CC=C4)CC5=CC=C(C=C5)OP(=O)(O)O)C(=O)CN(N2C(=O)NCC6=CC=CC=C6)C
InChI
InChI=1S/C33H35N6O7P/c1-22-31-38(29(40)21-36(2)39(31)33(42)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(16-14-23)46-47(43,44)45)32(41)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31H,18-21H2,1-2H3,(H,35,42)(H2,43,44,45)/t22-,28-,31-/m0/s1
InChIKey
VHOZWHQPEJGPCC-AZXNYEMZSA-N
Compound name
[4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

128
References

195
Patents

658.23047 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.23775 255.8
[M+Na]+ 681.21969 256.1
[M-H]- 657.22319 258.3
[M+NH4]+ 676.26429 247.7
[M+K]+ 697.19363 251.4
[M+H-H2O]+ 641.22773 237.6
[M+HCOO]- 703.22867 261.6
[M+CH3COO]- 717.24432 272.6
[M+Na-2H]- 679.20514 251.6
[M]+ 658.22992 252.3
[M]- 658.23102 252.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe