CID 10350508

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-[(2E)-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

0
References

24
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 297.4
[M+Na]+ 850.28475 301.4
[M-H]- 826.28825 302.7
[M+NH4]+ 845.32935 299.1
[M+K]+ 866.25869 288.2
[M+H-H2O]+ 810.29279 292.4
[M+HCOO]- 872.29373 288.9
[M+CH3COO]- 886.30938 281.0
[M+Na-2H]- 848.27020 299.9
[M]+ 827.29498 306.7
[M]- 827.29608 306.7
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

patents stripe