CID 232697

Nsc30538

Structural Information

Molecular Formula
C31H38O8P2
SMILES
CC(C)(C1=CC=C(C=C1)OP2(=O)OCC3(CCC=CC3)CO2)C4=CC=C(C=C4)OP5(=O)OCC6(CCC=CC6)CO5
InChI
InChI=1S/C31H38O8P2/c1-29(2,25-9-13-27(14-10-25)38-40(32)34-21-30(22-35-40)17-5-3-6-18-30)26-11-15-28(16-12-26)39-41(33)36-23-31(24-37-41)19-7-4-8-20-31/h3-5,7,9-16H,6,8,17-24H2,1-2H3
InChIKey
FNBODMPRQCCQSR-UHFFFAOYSA-N
Compound name
3-[4-[2-[4-[(3-oxo-2,4-dioxa-3lambda5-phosphaspiro[5.5]undec-9-en-3-yl)oxy]phenyl]propan-2-yl]phenoxy]-2,4-dioxa-3lambda5-phosphaspiro[5.5]undec-9-ene 3-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.20416 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.21144 241.5
[M+Na]+ 623.19338 241.8
[M-H]- 599.19688 254.1
[M+NH4]+ 618.23798 244.9
[M+K]+ 639.16732 246.8
[M+H-H2O]+ 583.20142 221.9
[M+HCOO]- 645.20236 255.4
[M+CH3COO]- 659.21801 252.6
[M+Na-2H]- 621.17883 240.2
[M]+ 600.20361 236.7
[M]- 600.20471 236.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.