CID 175836

99377-84-1

Structural Information

Molecular Formula
C41H50N8O8
SMILES
C[N+](C)(CCCNC(=O)C1=CC=C(C=C1)[N+](=O)[O-])CC(=O)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)C[N+](C)(C)CCCNC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C41H48N8O8/c1-48(2,25-5-23-42-40(52)32-11-19-36(20-12-32)46(54)55)28-38(50)44-34-15-7-30(8-16-34)27-31-9-17-35(18-10-31)45-39(51)29-49(3,4)26-6-24-43-41(53)33-13-21-37(22-14-33)47(56)57/h7-22H,5-6,23-29H2,1-4H3,(H2-2,42,43,44,45,50,51,52,53)/p+2
InChIKey
AJSBQKQMJFMNNJ-UHFFFAOYSA-P
Compound name
[2-[4-[[4-[[2-[dimethyl-[3-[(4-nitrobenzoyl)amino]propyl]azaniumyl]acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-dimethyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

782.3752 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.38248 302.9
[M+Na]+ 805.36442 317.2
[M-H]- 781.36792 319.2
[M+NH4]+ 800.40902 313.4
[M+K]+ 821.33836 305.7
[M+H-H2O]+ 765.37246 281.2
[M+HCOO]- 827.37340 317.9
[M+CH3COO]- 841.38905 275.1
[M+Na-2H]- 803.34987 298.3
[M]+ 782.37465 284.6
[M]- 782.37575 284.6
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.