CID 20768156

2,9,11,13,15,22,24,26,27,28-decaazatricyclo(21.3.1.110,14)octacosa-1(27),10,12,14(28),23,25-hexaene-12,25-diamine, n12,n25-bis(1,1,3,3-tetramethylbutyl)-2,9,15,22-tetrakis(2,2,6,6-tetramethyl-4-piperidinyl)-

Structural Information

Molecular Formula
C70H132N16
SMILES
CC1(CC(CC(N1)(C)C)N2CCCCCCN(C3=NC(=NC(=N3)NC(C)(C)CC(C)(C)C)N(CCCCCCN(C4=NC(=NC2=N4)NC(C)(C)CC(C)(C)C)C5CC(NC(C5)(C)C)(C)C)C6CC(NC(C6)(C)C)(C)C)C7CC(NC(C7)(C)C)(C)C)C
InChI
InChI=1S/C70H132N16/c1-59(2,3)47-69(23,24)77-53-71-55-75-56(72-53)84(50-41-63(11,12)80-64(13,14)42-50)36-32-28-30-34-38-86(52-45-67(19,20)82-68(21,22)46-52)58-74-54(78-70(25,26)48-60(4,5)6)73-57(76-58)85(51-43-65(15,16)81-66(17,18)44-51)37-33-29-27-31-35-83(55)49-39-61(7,8)79-62(9,10)40-49/h49-52,79-82H,27-48H2,1-26H3,(H,71,72,75,77)(H,73,74,76,78)
InChIKey
QMXSCDIANZDPCU-UHFFFAOYSA-N
Compound name
2,9,15,22-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)-12-N,25-N-bis(2,4,4-trimethylpentan-2-yl)-2,9,11,13,15,22,24,26,27,28-decazatricyclo[21.3.1.110,14]octacosa-1(27),10(28),11,13,23,25-hexaene-12,25-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

132
Patents

1197.082 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1198.0893 317.5
[M+Na]+ 1220.0712 326.1
[M-H]- 1196.0747 301.0
[M+NH4]+ 1215.1158 313.4
[M+K]+ 1236.0452 287.6
[M+H-H2O]+ 1180.0793 289.4
[M+HCOO]- 1242.0802 313.6
[M+CH3COO]- 1256.0959 315.1
[M+Na-2H]- 1218.0567 313.2
[M]+ 1197.0815 325.6
[M]- 1197.0825 325.6
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

patents stripe