CID 6454591

Einecs 264-107-6

Structural Information

Molecular Formula
C42H30N6O14S6
SMILES
CC1=CC(=CC(=C1N=[N+](C2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)[N+](=NC4=C(C=C(C=C4C)C5=NC6=CC=CC=C6S5)S(=O)(=O)O)[O-])S(=O)(=O)O)S(=O)(=O)O)[O-])S(=O)(=O)O)C7=NC8=CC=CC=C8S7
InChI
InChI=1S/C42H30N6O14S6/c1-23-17-27(41-43-31-7-3-5-9-33(31)63-41)19-37(67(57,58)59)39(23)45-47(49)29-15-13-25(35(21-29)65(51,52)53)11-12-26-14-16-30(22-36(26)66(54,55)56)48(50)46-40-24(2)18-28(20-38(40)68(60,61)62)42-44-32-8-4-6-10-34(32)64-42/h3-22H,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b12-11+,47-45?,48-46?
InChIKey
PINXIYINHFLGSS-SZXYUAKHSA-N
Compound name
[4-(1,3-benzothiazol-2-yl)-2-methyl-6-sulfophenyl]imino-[4-[(E)-2-[4-[[4-(1,3-benzothiazol-2-yl)-2-methyl-6-sulfophenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1034.0144 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.021676 243.7
[M+Na]+ 1057.003618 263.1
[M-H]- 1033.007124 254.5
[M+NH4]+ 1052.048223 255.8
[M+K]+ 1072.977558 252.0
[M+H-H2O]+ 1017.011660 237.4
[M+HCOO]- 1079.012601 256.9
[M+CH3COO]- 1093.028251 259.5
[M+Na-2H]- 1054.989066 272.2
[M]+ 1034.01385142 310.0
[M]- 1034.01494858 310.0
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.