CID 6008830

172616-80-7

Structural Information

Molecular Formula
C46H52ClN2O6S2
SMILES
CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)O)/C=C/C4=C(/C(=C\C=C\5/C(C6=C(N5CCCCS(=O)(=O)O)C=CC7=CC=CC=C76)(C)C)/CCC4)Cl)C
InChI
InChI=1S/C46H51ClN2O6S2/c1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55/h5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55)/p+1
InChIKey
AWZSJBDJHOOBGX-UHFFFAOYSA-O
Compound name
4-[(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

56
References

14
Patents

827.29553 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.30281 287.2
[M+Na]+ 850.28475 300.2
[M+NH4]+ 845.32935 293.8
[M+K]+ 866.25869 287.7
[M-H]- 826.28825 291.1
[M+Na-2H]- 848.27020 292.9
[M]+ 827.29498 292.0
[M]- 827.29608 292.0
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.