CID 49767977

N-[3-[(2-acetamidothiazol-4-yl)methyl]-5-[2-[[5-[(2-acetamidothiazol-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
C32H28N14O8S4
SMILES
CC(=O)NC1=NC(=CS1)CC2=NN=C(N2NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])SCCSC4=NN=C(N4NC(=O)C5=CC(=CC=C5)[N+](=O)[O-])CC6=CSC(=N6)NC(=O)C
InChI
InChI=1S/C32H28N14O8S4/c1-17(47)33-29-35-21(15-57-29)13-25-37-39-31(43(25)41-27(49)19-5-3-7-23(11-19)45(51)52)55-9-10-56-32-40-38-26(14-22-16-58-30(36-22)34-18(2)48)44(32)42-28(50)20-6-4-8-24(12-20)46(53)54/h3-8,11-12,15-16H,9-10,13-14H2,1-2H3,(H,41,49)(H,42,50)(H,33,35,47)(H,34,36,48)
InChIKey
YPQJCVLVQQZNIH-UHFFFAOYSA-N
Compound name
N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[[5-[(2-acetamido-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

864.10974 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.11702 242.3
[M+Na]+ 887.09896 256.9
[M-H]- 863.10246 245.0
[M+NH4]+ 882.14356 251.1
[M+K]+ 903.07290 250.8
[M+H-H2O]+ 847.10700 230.6
[M+HCOO]- 909.10794 251.7
[M+CH3COO]- 923.12359 277.5
[M+Na-2H]- 885.08441 260.1
[M]+ 864.10919 310.5
[M]- 864.11029 310.5
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.