CID 135993886

Einecs 267-120-5

Structural Information

Molecular Formula
C56H69N11O6S3
SMILES
CCCCN(CCCC)S(=O)(=O)C1=CC2=C3NC(=C2C=C1)N=C4C5=C(C=CC=C5S(=O)(=O)N(CCCC)CCCC)C(=N4)N=C6C7=C(C(=CC=C7)S(=O)(=O)N(CCCC)CCCC)C(=NC8=NC(=N3)C9=CC=CC=C98)N6
InChI
InChI=1S/C56H69N11O6S3/c1-7-13-31-65(32-14-8-2)74(68,69)38-29-30-41-44(37-38)54-58-49-39-23-19-20-24-40(39)50(57-49)61-55-47-42(25-21-27-45(47)75(70,71)66(33-15-9-3)34-16-10-4)52(63-55)60-53-43-26-22-28-46(48(43)56(64-53)62-51(41)59-54)76(72,73)67(35-17-11-5)36-18-12-6/h19-30,37H,7-18,31-36H2,1-6H3,(H2,57,58,59,60,61,62,63,64)
InChIKey
JABHWSGYIURAPR-UHFFFAOYSA-N
Compound name
5-N,5-N,17-N,17-N,25-N,25-N-hexabutyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31,33,35-nonadecaene-5,17,25-trisulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1087.4595 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1088.4668 297.5
[M+Na]+ 1110.4487 314.8
[M-H]- 1086.4522 295.6
[M+NH4]+ 1105.4933 303.0
[M+K]+ 1126.4227 298.0
[M+H-H2O]+ 1070.4568 279.7
[M+HCOO]- 1132.4577 302.9
[M+CH3COO]- 1146.4734 304.5
[M+Na-2H]- 1108.4342 288.0
[M]+ 1087.4590 339.4
[M]- 1087.4600 339.4
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.