CID 3036959

Diethylstilbestrol monophosphate

Structural Information

Molecular Formula
C18H21O5P
SMILES
CC/C(=C(/CC)\C1=CC=C(C=C1)OP(=O)(O)O)/C2=CC=C(C=C2)O
InChI
InChI=1S/C18H21O5P/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(12-8-14)23-24(20,21)22/h5-12,19H,3-4H2,1-2H3,(H2,20,21,22)/b18-17+
InChIKey
RBNWMSXZPICYAL-ISLYRVAYSA-N
Compound name
[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

55
References

238
Patents

348.11267 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.11995 183.6
[M+Na]+ 371.10189 188.0
[M-H]- 347.10539 184.8
[M+NH4]+ 366.14649 194.7
[M+K]+ 387.07583 184.4
[M+H-H2O]+ 331.10993 174.0
[M+HCOO]- 393.11087 204.7
[M+CH3COO]- 407.12652 206.3
[M+Na-2H]- 369.08734 181.5
[M]+ 348.11212 184.1
[M]- 348.11322 184.1
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