PubChemLite - 91987-74-5 (C12H32N4O12P4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN(CCN(CCN1CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O

InChI

InChI=1S/C12H32N4O12P4/c17-29(18,19)9-13-1-2-14(10-30(20,21)22)5-6-16(12-32(26,27)28)8-7-15(4-3-13)11-31(23,24)25/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)

InChIKey

RCXMQNIDOFXYDO-UHFFFAOYSA-N

Compound name

[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid

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]+	549.10402	218.3
[M+Na]+	571.08596	223.1
[M-H]-	547.08946	210.7
[M+NH4]+	566.13056	215.4
[M+K]+	587.05990	204.6
[M+H-H2O]+	531.09400	195.2
[M+HCOO]-	593.09494	217.9
[M+CH3COO]-	607.11059	226.4
[M+Na-2H]-	569.07141	212.1
[M]+	548.09619	197.7
[M]-	548.09729	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.10402

218.3

[M+Na]+

571.08596

223.1

[M-H]-

547.08946

210.7

[M+NH4]+

566.13056

215.4

[M+K]+

587.05990

204.6

[M+H-H2O]+

531.09400

195.2

[M+HCOO]-

593.09494

217.9

[M+CH3COO]-

607.11059

226.4

[M+Na-2H]-

569.07141

212.1

[M]+

548.09619

197.7

[M]-

548.09729

197.7

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

91987-74-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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