CID 5351387

Fosbretabulin

Structural Information

Molecular Formula
C18H21O8P
SMILES
COC1=C(C=C(C=C1)/C=C\C2=CC(=C(C(=C2)OC)OC)OC)OP(=O)(O)O
InChI
InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5-
InChIKey
WDOGQTQEKVLZIJ-WAYWQWQTSA-N
Compound name
[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

660
References

5524
Patents

396.0974 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.10468 188.8
[M+Na]+ 419.08662 196.0
[M-H]- 395.09012 192.3
[M+NH4]+ 414.13122 199.3
[M+K]+ 435.06056 194.8
[M+H-H2O]+ 379.09466 178.3
[M+HCOO]- 441.09560 213.8
[M+CH3COO]- 455.11125 217.5
[M+Na-2H]- 417.07207 188.6
[M]+ 396.09685 197.9
[M]- 396.09795 197.9
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