CID 156596499

Nizaracianine triflutate

Structural Information

Molecular Formula
C51H69N4O9S2
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1/C=C/C3=C(/C(=C/C=C\4/C(C5=C(N4CCC[N+](C)(C)C)C=CC(=C5)S(=O)(=O)O)(C)C)/CCC3)OC6=CC=C(C=C6)CCC(=O)O)CCC[N+](C)(C)C)C
InChI
InChI=1S/C51H66N4O9S2/c1-50(2)42-34-40(65(58,59)60)23-25-44(42)52(30-12-32-54(5,6)7)46(50)27-19-37-14-11-15-38(49(37)64-39-21-16-36(17-22-39)18-29-48(56)57)20-28-47-51(3,4)43-35-41(66(61,62)63)24-26-45(43)53(47)31-13-33-55(8,9)10/h16-17,19-28,34-35H,11-15,18,29-33H2,1-10H3/p+3
InChIKey
YSBIMBNVFDDBKM-UHFFFAOYSA-Q
Compound name
3-[(2Z)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

945.4506 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.45788 265.4
[M+Na]+ 968.43982 285.8
[M-H]- 944.44332 268.4
[M+NH4]+ 963.48442 275.3
[M+K]+ 984.41376 268.3
[M+H-H2O]+ 928.44786 253.7
[M+HCOO]- 990.44880 276.3
[M+CH3COO]- 1004.4645 291.5
[M+Na-2H]- 966.42527 286.5
[M]+ 945.45005 328.9
[M]- 945.45115 328.9
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.