CID 6454840

64285-36-5

Structural Information

Molecular Formula
C41H47N2O6S2
SMILES
CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)O)/C=C/C=C/C=C/4\C(C5=C(N4CCCCS(=O)(=O)O)C=CC6=CC=CC=C65)(C)C)C
InChI
InChI=1S/C41H46N2O6S2/c1-40(2)36(42(26-12-14-28-50(44,45)46)34-24-22-30-16-8-10-18-32(30)38(34)40)20-6-5-7-21-37-41(3,4)39-33-19-11-9-17-31(33)23-25-35(39)43(37)27-13-15-29-51(47,48)49/h5-11,16-25H,12-15,26-29H2,1-4H3,(H-,44,45,46,47,48,49)/p+1
InChIKey
ATLKSDFIZSLWKR-UHFFFAOYSA-O
Compound name
4-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

727.28754 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.29482 280.2
[M+Na]+ 750.27676 285.7
[M-H]- 726.28026 283.3
[M+NH4]+ 745.32136 285.3
[M+K]+ 766.25070 272.0
[M+H-H2O]+ 710.28480 276.0
[M+HCOO]- 772.28574 278.8
[M+CH3COO]- 786.30139 265.5
[M+Na-2H]- 748.26221 285.2
[M]+ 727.28699 290.1
[M]- 727.28809 290.1
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