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
2
Annotation Hits

55
References

167
Patents

827.29553 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.302806 297.4
[M+Na]+ 850.284748 301.4
[M-H]- 826.288254 302.7
[M+NH4]+ 845.329353 299.1
[M+K]+ 866.258688 288.2
[M+H-H2O]+ 810.292790 292.4
[M+HCOO]- 872.293731 288.9
[M+CH3COO]- 886.309381 281.0
[M+Na-2H]- 848.270196 299.9
[M]+ 827.29498142 306.7
[M]- 827.29607858 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