CID 139594095

2304444-53-7

Structural Information

Molecular Formula
C58H82N4O2S5
SMILES
CCCCCCCCCCCC1=C(SC2=C1SC3=C2N(C4=C3C5=NSN=C5C6=C4N(C7=C6SC8=C7SC(=C8CCCCCCCCCCC)C=O)CC(CC)CCCC)CC(CC)CCCC)C=O
InChI
InChI=1S/C58H82N4O2S5/c1-7-13-17-19-21-23-25-27-29-33-41-43(37-63)65-57-51-55(67-53(41)57)45-47-48(60-69-59-47)46-50(49(45)61(51)35-39(11-5)31-15-9-3)62(36-40(12-6)32-16-10-4)52-56(46)68-54-42(44(38-64)66-58(52)54)34-30-28-26-24-22-20-18-14-8-2/h37-40H,7-36H2,1-6H3
InChIKey
QSBHLTYFYHPIFC-UHFFFAOYSA-N
Compound name
3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7,23-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1026.5042 Da
Monoisotopic Mass

22.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1027.5115 313.7
[M+Na]+ 1049.4934 322.7
[M-H]- 1025.4969 320.5
[M+NH4]+ 1044.5380 319.9
[M+K]+ 1065.4674 319.3
[M+H-H2O]+ 1009.5015 322.6
[M+HCOO]- 1071.5024 310.9
[M+CH3COO]- 1085.5181 314.6
[M+Na-2H]- 1047.4789 304.4
[M]+ 1026.5037 339.7
[M]- 1026.5047 339.7
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