PubChemLite - Schembl12670502 (C33H30O8P2)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2)C3=CC=C(C=C3)OP(=O)(OC4=CC=CC=C4)OC5=CC=CC=C5

InChI

InChI=1S/C33H30O8P2/c1-33(2,26-18-22-31(23-19-26)38-42(34,35)37-28-12-6-3-7-13-28)27-20-24-32(25-21-27)41-43(36,39-29-14-8-4-9-15-29)40-30-16-10-5-11-17-30/h3-25H,1-2H3,(H,34,35)

InChIKey

ZJLLNGIRRPTUCW-UHFFFAOYSA-N

Compound name

[4-[2-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	617.14888	244.4
[M+Na]+	639.13082	243.9
[M-H]-	615.13432	254.2
[M+NH4]+	634.17542	243.1
[M+K]+	655.10476	243.1
[M+H-H2O]+	599.13886	225.3
[M+HCOO]-	661.13980	268.6
[M+CH3COO]-	675.15545	256.0
[M+Na-2H]-	637.11627	245.2
[M]+	616.14105	246.8
[M]-	616.14215	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.14888

244.4

[M+Na]+

639.13082

243.9

[M-H]-

615.13432

254.2

[M+NH4]+

634.17542

243.1

[M+K]+

655.10476

243.1

[M+H-H2O]+

599.13886

225.3

[M+HCOO]-

661.13980

268.6

[M+CH3COO]-

675.15545

256.0

[M+Na-2H]-

637.11627

245.2

[M]+

616.14105

246.8

[M]-

616.14215

246.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl12670502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe