CID 136257971

Astra blue 6gll

Structural Information

Molecular Formula
C47H54N14O6S3
SMILES
CN(C)CCCNS(=O)(=O)C1=CC=CC2=C1C3=NC4=NC(=NC5=C6C=CC=C(C6=C(N5)N=C7C8=CC=CC=C8C(=N7)N=C2N3)S(=O)(=O)NCCCN(C)C)C9=C4C=CC=C9S(=O)(=O)NCCCN(C)C
InChI
InChI=1S/C47H54N14O6S3/c1-59(2)26-12-23-48-68(62,63)34-20-9-17-31-37(34)46-54-42(31)52-40-29-15-7-8-16-30(29)41(51-40)53-45-38-32(18-10-21-35(38)69(64,65)49-24-13-27-60(3)4)43(55-45)57-47-39-33(44(56-46)58-47)19-11-22-36(39)70(66,67)50-25-14-28-61(5)6/h7-11,15-22,48-50H,12-14,23-28H2,1-6H3,(H2,51,52,53,54,55,56,57,58)
InChIKey
NRRWTFYQEIGHKS-UHFFFAOYSA-N
Compound name
5-N,14-N,23-N-tris[3-(dimethylamino)propyl]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene-5,14,23-trisulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1006.3513 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.3586 291.8
[M+Na]+ 1029.3405 307.9
[M-H]- 1005.3440 288.9
[M+NH4]+ 1024.3851 297.1
[M+K]+ 1045.3145 295.1
[M+H-H2O]+ 989.34856 274.0
[M+HCOO]- 1051.3495 297.0
[M+CH3COO]- 1065.3652 298.6
[M+Na-2H]- 1027.3260 285.8
[M]+ 1006.3508 336.5
[M]- 1006.3518 336.5
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.