CID 3079134

124473-36-5

Structural Information

Molecular Formula
C25H31N4O4S2
SMILES
CC1=C(C=C[N+](=C1CSSCC(C(=O)O)N)C2=NC3=C(N2)C=C4C(=C3)C(C(=O)C4(C)C)(C)C)OC
InChI
InChI=1S/C25H30N4O4S2/c1-13-19(12-35-34-11-16(26)21(30)31)29(8-7-20(13)33-6)23-27-17-9-14-15(10-18(17)28-23)25(4,5)22(32)24(14,2)3/h7-10,16H,11-12,26H2,1-6H3,(H-,27,28,30,31)/p+1
InChIKey
IPTWHYFQKOYJKF-UHFFFAOYSA-O
Compound name
2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.17865 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.18593 213.0
[M+Na]+ 538.16787 222.0
[M-H]- 514.17137 215.5
[M+NH4]+ 533.21247 224.3
[M+K]+ 554.14181 210.2
[M+H-H2O]+ 498.17591 211.4
[M+HCOO]- 560.17685 216.9
[M+CH3COO]- 574.19250 234.7
[M+Na-2H]- 536.15332 213.9
[M]+ 515.17810 220.9
[M]- 515.17920 220.9
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.