CID 24846444

96357-62-9

Structural Information

Molecular Formula
C16H44N12P4
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-UEOVJWFCSA-N
Compound name
(4S,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

compound 2d structure
1
Annotation Hits

1
References

4
Patents

528.27625 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.28353 175.6
[M+Na]+ 551.26547 177.8
[M+NH4]+ 546.31007 177.7
[M+K]+ 567.23941 177.1
[M-H]- 527.26897 179.7
[M+Na-2H]- 549.25092 179.5
[M]+ 528.27570 177.6
[M]- 528.27680 177.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe