CID 3013393

N-[(1s,2r)-1-benzyl-3-[[1-(2-dimethylaminoethyl)benzimidazol-5-yl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]-2-(2,6-dimethyl-4-nitro-phenoxy)acetamide

Structural Information

Molecular Formula
C35H46N6O7S
SMILES
CC1=CC(=CC(=C1OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N(C=N4)CCN(C)C)O)C)[N+](=O)[O-]
InChI
InChI=1S/C35H46N6O7S/c1-24(2)20-40(49(46,47)29-12-13-32-30(19-29)36-23-39(32)15-14-38(5)6)21-33(42)31(18-27-10-8-7-9-11-27)37-34(43)22-48-35-25(3)16-28(41(44)45)17-26(35)4/h7-13,16-17,19,23-24,31,33,42H,14-15,18,20-22H2,1-6H3,(H,37,43)/t31-,33+/m0/s1
InChIKey
RECJHSYYQIKSDI-CQTOTRCISA-N
Compound name
N-[(2S,3R)-4-[[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2,6-dimethyl-4-nitrophenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.3149 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.32218 260.6
[M+Na]+ 717.30412 256.5
[M-H]- 693.30762 268.3
[M+NH4]+ 712.34872 256.9
[M+K]+ 733.27806 251.7
[M+H-H2O]+ 677.31216 253.3
[M+HCOO]- 739.31310 271.7
[M+CH3COO]- 753.32875 280.3
[M+Na-2H]- 715.28957 261.6
[M]+ 694.31435 267.4
[M]- 694.31545 267.4
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.