PubChemLite - 96357-62-9 (C16H44N12P4)

Structural Information

Molecular Formula

SMILES

CN(C)[P@]1(=NP(=N[P@@](=NP(=N1)(N(C)C)N(C)C)(N2CC2)N(C)C)(N(C)C)N(C)C)N3CC3

InChI

InChI=1S/C16H44N12P4/c1-21(2)29(22(3)4)17-31(25(9)10,27-13-14-27)19-30(23(5)6,24(7)8)20-32(18-29,26(11)12)28-15-16-28/h13-16H2,1-12H3/t31-,32+

InChIKey

YODDZOLWISPQBI-MEKGRNQZSA-N

Compound name

(4R,8R)-4,8-bis(aziridin-1-yl)-2-N,2-N,2-N',2-N',4-N,4-N,6-N,6-N,6-N',6-N',8-N,8-N-dodecamethyl-1,3,5,7-tetraza-2lambda5,4lambda5,6lambda5,8lambda5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,6,6,8-hexamine

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]+	529.28353	183.7
[M+Na]+	551.26547	186.0
[M-H]-	527.26897	186.3
[M+NH4]+	546.31007	184.1
[M+K]+	567.23941	189.4
[M+H-H2O]+	511.27351	178.1
[M+HCOO]-	573.27445	198.2
[M+CH3COO]-	587.29010	262.2
[M+Na-2H]-	549.25092	180.0
[M]+	528.27570	188.7
[M]-	528.27680	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.28353

183.7

[M+Na]+

551.26547

186.0

[M-H]-

527.26897

186.3

[M+NH4]+

546.31007

184.1

[M+K]+

567.23941

189.4

[M+H-H2O]+

511.27351

178.1

[M+HCOO]-

573.27445

198.2

[M+CH3COO]-

587.29010

262.2

[M+Na-2H]-

549.25092

180.0

[M]+

528.27570

188.7

[M]-

528.27680

188.7

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

96357-62-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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