CID 6913394

Ir-144

Structural Information

Molecular Formula
C50H59N4O8S2
SMILES
CCOC(=O)N1CC[N+](=C\2/C(=C/C=C/3\C(C4=C(N3CCCS(=O)(=O)O)C=CC5=CC=CC=C54)(C)C)/CC/C2=C/C=C\6/C(C7=C(N6CCCS(=O)(=O)O)C=CC8=CC=CC=C87)(C)C)CC1
InChI
InChI=1S/C50H58N4O8S2/c1-6-62-48(55)52-31-29-51(30-32-52)47-37(21-25-43-49(2,3)45-39-15-9-7-13-35(39)19-23-41(45)53(43)27-11-33-63(56,57)58)17-18-38(47)22-26-44-50(4,5)46-40-16-10-8-14-36(40)20-24-42(46)54(44)28-12-34-64(59,60)61/h7-10,13-16,19-26H,6,11-12,17-18,27-34H2,1-5H3,(H-,56,57,58,59,60,61)/p+1
InChIKey
ZVTSEGXUAUCYQH-UHFFFAOYSA-O
Compound name
3-[(2Z)-2-[(2Z)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

56
Patents

907.37744 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.38472 274.6
[M+Na]+ 930.36666 280.4
[M+NH4]+ 925.41126 277.2
[M+K]+ 946.34060 279.9
[M-H]- 906.37016 272.5
[M+Na-2H]- 928.35211 283.9
[M]+ 907.37689 275.9
[M]- 907.37799 275.9
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.