CID 49767978

N-[3-[(2-benzamidothiazol-4-yl)methyl]-5-[2-[[5-[(2-benzamidothiazol-4-yl)methyl]-4-[(3-nitrobenzoyl)amino]-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-1,2,4-triazol-4-yl]-3-nitro-benzamide

Structural Information

Molecular Formula
C42H32N14O8S4
SMILES
C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)CC3=NN=C(N3NC(=O)C4=CC(=CC=C4)[N+](=O)[O-])SCCSC5=NN=C(N5NC(=O)C6=CC(=CC=C6)[N+](=O)[O-])CC7=CSC(=N7)NC(=O)C8=CC=CC=C8
InChI
InChI=1S/C42H32N14O8S4/c57-35(25-9-3-1-4-10-25)45-39-43-29(23-67-39)21-33-47-49-41(53(33)51-37(59)27-13-7-15-31(19-27)55(61)62)65-17-18-66-42-50-48-34(54(42)52-38(60)28-14-8-16-32(20-28)56(63)64)22-30-24-68-40(44-30)46-36(58)26-11-5-2-6-12-26/h1-16,19-20,23-24H,17-18,21-22H2,(H,51,59)(H,52,60)(H,43,45,57)(H,44,46,58)
InChIKey
GOUCRNSWQCKUHG-UHFFFAOYSA-N
Compound name
N-[3-[(2-benzamido-1,3-thiazol-4-yl)methyl]-5-[2-[[5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-4-[(3-nitrobenzoyl)amino]-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-1,2,4-triazol-4-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

988.14105 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.14833 240.0
[M+Na]+ 1011.1303 256.8
[M-H]- 987.13377 244.9
[M+NH4]+ 1006.1749 250.2
[M+K]+ 1027.1042 249.6
[M+H-H2O]+ 971.13831 227.5
[M+HCOO]- 1033.1393 250.8
[M+CH3COO]- 1047.1549 253.4
[M+Na-2H]- 1009.1157 260.7
[M]+ 988.14050 313.5
[M]- 988.14160 313.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.