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 300.8
[M+Na]+ 1029.3405 312.8
[M+NH4]+ 1024.3851 307.9
[M+K]+ 1045.3145 306.8
[M-H]- 1005.3440 305.4
[M+Na-2H]- 1027.3260 306.2
[M]+ 1006.3508 307.0
[M]- 1006.3518 307.0
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.