CID 135554466

N,n'''-bis(1-hydroxyimino-2-oxopropyl)-n,n''-dispirotripiperazinium dichloride semicarbazone

Structural Information

Molecular Formula
C20H38N12O4
SMILES
C/C(=N\NC(=O)N)/C(=N/O)/N1CC[N+]2(CC[N+]3(CC2)CCN(CC3)/C(=N\O)/C(=N/NC(=O)N)/C)CC1
InChI
InChI=1S/C20H36N12O4/c1-15(23-25-19(21)33)17(27-35)29-3-7-31(8-4-29)11-13-32(14-12-31)9-5-30(6-10-32)18(28-36)16(2)24-26-20(22)34/h3-14H2,1-2H3,(H6-2,21,22,23,24,25,26,27,28,33,34,35,36)/p+2
InChIKey
FWIKKMVMQXKEJY-UHFFFAOYSA-P
Compound name
[(E)-[(1Z)-1-[12-[(Z)-C-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-N-hydroxycarbonimidoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-1-hydroxyiminopropan-2-ylidene]amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.3139 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.32118 190.3
[M+Na]+ 533.30312 190.4
[M+NH4]+ 528.34772 194.3
[M+K]+ 549.27706 190.4
[M-H]- 509.30662 193.9
[M+Na-2H]- 531.28857 194.5
[M]+ 510.31335 190.5
[M]- 510.31445 190.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.