CID 3032325

Fosfestrol

Structural Information

Molecular Formula
C18H22O8P2
SMILES
CC/C(=C(/CC)\C1=CC=C(C=C1)OP(=O)(O)O)/C2=CC=C(C=C2)OP(=O)(O)O
InChI
InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17+
InChIKey
NLORYLAYLIXTID-ISLYRVAYSA-N
Compound name
[4-[(E)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

206
References

10172
Patents

428.07898 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.08626 195.7
[M+Na]+ 451.06820 202.2
[M+NH4]+ 446.11280 196.8
[M+K]+ 467.04214 201.9
[M-H]- 427.07170 192.4
[M+Na-2H]- 449.05365 197.0
[M]+ 428.07843 194.9
[M]- 428.07953 194.9
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