CID 3040521

3,5,13,15-tetraaza-4,14-diphosphatricyclo(15.3.1.1(7,11))docosa-1(21),7,9,11(22),17,19-hexaene, 4,4,14,14-tetrahydro-4,4,4,14,14,14-hexakis(1-aziridinyl)-2,6,12,16-tetraoxo-

Structural Information

Molecular Formula
C28H36N10O4P2
SMILES
C1CN1P2(NC(=O)C3=CC(=CC=C3)C(=O)NP(NC(=O)C4=CC=CC(=C4)C(=O)N2)(N5CC5)(N6CC6)N7CC7)(N8CC8)N9CC9
InChI
InChI=1S/C28H36N10O4P2/c39-25-21-3-1-4-22(19-21)26(40)30-44(36-13-14-36,37-15-16-37,38-17-18-38)32-28(42)24-6-2-5-23(20-24)27(41)31-43(29-25,33-7-8-33,34-9-10-34)35-11-12-35/h1-6,19-20H,7-18H2,(H,29,39)(H,30,40)(H,31,41)(H,32,42)
InChIKey
ZKCAGCLPBGCHKZ-UHFFFAOYSA-N
Compound name
4,4,4,14,14,14-hexakis(aziridin-1-yl)-3,5,13,15-tetraza-4lambda5,14lambda5-diphosphatricyclo[15.3.1.17,11]docosa-1(21),7(22),8,10,17,19-hexaene-2,6,12,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.2396 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.24688 206.7
[M+Na]+ 661.22882 199.6
[M-H]- 637.23232 202.9
[M+NH4]+ 656.27342 195.4
[M+K]+ 677.20276 200.9
[M+H-H2O]+ 621.23686 207.2
[M+HCOO]- 683.23780 203.5
[M+CH3COO]- 697.25345 199.1
[M+Na-2H]- 659.21427 194.8
[M]+ 638.23905 202.5
[M]- 638.24015 202.5
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.