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
3
Annotation Hits

0
References

91
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 303.6
[M+Na]+ 930.36666 276.2
[M-H]- 906.37016 308.6
[M+NH4]+ 925.41126 299.7
[M+K]+ 946.34060 292.4
[M+H-H2O]+ 890.37470 300.7
[M+HCOO]- 952.37564 268.1
[M+CH3COO]- 966.39129 292.5
[M+Na-2H]- 928.35211 264.3
[M]+ 907.37689 296.9
[M]- 907.37799 296.9
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.