CID 193055

Hexestrol diphosphate sodium

Structural Information

Molecular Formula
C18H24O8P2
SMILES
CC[C@H](C1=CC=C(C=C1)OP(=O)(O)O)[C@@H](CC)C2=CC=C(C=C2)OP(=O)(O)O
InChI
InChI=1S/C18H24O8P2/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/h5-12,17-18H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/t17-,18+
InChIKey
JBDIWCWZUDNWTL-HDICACEKSA-N
Compound name
[4-[(3S,4R)-4-(4-phosphonooxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

14
Patents

430.09464 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.10192 200.7
[M+Na]+ 453.08386 202.9
[M-H]- 429.08736 199.3
[M+NH4]+ 448.12846 207.7
[M+K]+ 469.05780 202.1
[M+H-H2O]+ 413.09190 188.5
[M+HCOO]- 475.09284 223.9
[M+CH3COO]- 489.10849 219.2
[M+Na-2H]- 451.06931 198.0
[M]+ 430.09409 203.7
[M]- 430.09519 203.7
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