CID 136252459

167614-41-7

Structural Information

Molecular Formula
C50H62N14O12S4
SMILES
CN(CCCNS(=O)(=O)C1=CC2=C(C=C1)C3=NC4=C5C=CC(=CC5=C(N4)N=C6C7=C(C=C(C=C7)S(=O)(=O)O)C(=NC8=C9C=C(C=CC9=C(N8)N=C2N3)S(=O)(=O)NCCCN(C)CCO)N6)S(=O)(=O)NCCCN(C)CCO)CCO
InChI
InChI=1S/C50H62N14O12S4/c1-62(21-24-65)18-4-15-51-77(68,69)31-7-11-35-39(27-31)47-55-43(35)54-44-36-12-8-32(78(70,71)52-16-5-19-63(2)22-25-66)28-40(36)48(56-44)58-46-38-14-10-34(80(74,75)76)30-42(38)50(60-46)61-49-41-29-33(9-13-37(41)45(57-47)59-49)79(72,73)53-17-6-20-64(3)23-26-67/h7-14,27-30,51-53,65-67H,4-6,15-26H2,1-3H3,(H,74,75,76)(H4,54,55,56,57,58,59,60,61)
InChIKey
HLZYUVOUJCFONI-UHFFFAOYSA-N
Compound name
15,25,34-tris[3-[2-hydroxyethyl(methyl)amino]propylsulfamoyl]-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(36),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30,32,34-octadecaene-6-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1178.3555 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1179.3628 312.1
[M+Na]+ 1201.3447 328.1
[M-H]- 1177.3482 309.8
[M+NH4]+ 1196.3893 317.3
[M+K]+ 1217.3187 315.5
[M+H-H2O]+ 1161.3528 295.4
[M+HCOO]- 1223.3537 316.6
[M+CH3COO]- 1237.3694 317.6
[M+Na-2H]- 1199.3302 306.5
[M]+ 1178.3550 354.2
[M]- 1178.3560 354.2
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.