CID 73386708

1579965-12-0

Structural Information

Molecular Formula
C21H23N4O7PS2
SMILES
CC(C)(C)S(=O)(=O)C1=C(C=C2C(=C1)C(=NC=N2)NC3=CC4=C(C=C3)SC=N4)OCCOP(=O)(O)O
InChI
InChI=1S/C21H23N4O7PS2/c1-21(2,3)35(29,30)19-9-14-15(10-17(19)31-6-7-32-33(26,27)28)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-34-18/h4-5,8-12H,6-7H2,1-3H3,(H,22,23,25)(H2,26,27,28)
InChIKey
MJLYDVMFNHZMLV-UHFFFAOYSA-N
Compound name
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

29
Patents

538.0746 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.08188 216.3
[M+Na]+ 561.06382 225.0
[M+NH4]+ 556.10842 218.7
[M+K]+ 577.03776 221.2
[M-H]- 537.06732 215.2
[M+Na-2H]- 559.04927 220.0
[M]+ 538.07405 217.8
[M]- 538.07515 217.8
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