PubChemLite - 160081-62-9 (C18H21Cl2O7P)

Structural Information

Molecular Formula

SMILES

COC1(C2([C@@H]3CC4C[C@H]2CC(C3)(C4)Cl)OO1)C5=C(C=CC(=C5)OP(=O)(O)O)Cl

InChI

InChI=1S/C18H21Cl2O7P/c1-24-18(14-6-13(2-3-15(14)19)25-28(21,22)23)17(26-27-18)11-4-10-5-12(17)9-16(20,7-10)8-11/h2-3,6,10-12H,4-5,7-9H2,1H3,(H2,21,22,23)/t10?,11-,12+,16?,17?,18?

InChIKey

NOXRGRGCSIAHSL-KIWLMQEGSA-N

Compound name

[4-chloro-3-[(3S,5R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] dihydrogen 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]+	451.04748	196.2
[M+Na]+	473.02942	200.9
[M-H]-	449.03292	195.8
[M+NH4]+	468.07402	208.3
[M+K]+	489.00336	203.1
[M+H-H2O]+	433.03746	184.7
[M+HCOO]-	495.03840	193.2
[M+CH3COO]-	509.05405	229.3
[M+Na-2H]-	471.01487	205.0
[M]+	450.03965	213.7
[M]-	450.04075	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.04748

196.2

[M+Na]+

473.02942

200.9

[M-H]-

449.03292

195.8

[M+NH4]+

468.07402

208.3

[M+K]+

489.00336

203.1

[M+H-H2O]+

433.03746

184.7

[M+HCOO]-

495.03840

193.2

[M+CH3COO]-

509.05405

229.3

[M+Na-2H]-

471.01487

205.0

[M]+

450.03965

213.7

[M]-

450.04075

213.7

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

160081-62-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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