CID 16130215

Nsc640342

Structural Information

Molecular Formula
C48H44N12O6S2
SMILES
CC1=CC(=C(C=C1)NC2=NC(=C(S2)/C(=N/NC(=O)C[N+]3=CC=CC=C3)/C=C/C4=CC=C(C=C4)/C=C/C(=N\NC(=O)C[N+]5=CC=CC=C5)/C6=C(N=C(S6)NC7=C(C=C(C=C7)C)[N+](=O)[O-])C)C)[N+](=O)[O-]
InChI
InChI=1S/C48H42N12O6S2/c1-31-11-19-37(41(27-31)59(63)64)51-47-49-33(3)45(67-47)39(53-55-43(61)29-57-23-7-5-8-24-57)21-17-35-13-15-36(16-14-35)18-22-40(54-56-44(62)30-58-25-9-6-10-26-58)46-34(4)50-48(68-46)52-38-20-12-32(2)28-42(38)60(65)66/h5-28H,29-30H2,1-4H3,(H2-2,49,50,51,52,53,54,55,56,61,62)/p+2
InChIKey
BUQMSVLRWYUUNX-UHFFFAOYSA-P
Compound name
N-[(E)-[(E)-1-[4-methyl-2-(4-methyl-2-nitroanilino)-1,3-thiazol-5-yl]-3-[4-[(E,3E)-3-[4-methyl-2-(4-methyl-2-nitroanilino)-1,3-thiazol-5-yl]-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

948.2948 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.30208 258.5
[M+Na]+ 971.28402 274.7
[M-H]- 947.28752 264.9
[M+NH4]+ 966.32862 270.2
[M+K]+ 987.25796 266.7
[M+H-H2O]+ 931.29206 246.3
[M+HCOO]- 993.29300 270.7
[M+CH3COO]- 1007.3087 290.7
[M+Na-2H]- 969.26947 298.3
[M]+ 948.29425 350.4
[M]- 948.29535 350.4
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.