CID 3013383

(3s)-tetrahydrofuran-3-yl {(1s,2r)-1-benzyl-3-[({2-[({[2-(dimethylamino)ethyl]amino}carbonyl)amino]-1h-benzimidazol-5-yl}sulfonyl)(isobutyl)amino]-2-hydroxypropyl}carbamate

Structural Information

Molecular Formula
C31H45N7O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(N4)NC(=O)NCCN(C)C
InChI
InChI=1S/C31H45N7O7S/c1-21(2)18-38(19-28(39)27(16-22-8-6-5-7-9-22)35-31(41)45-23-12-15-44-20-23)46(42,43)24-10-11-25-26(17-24)34-29(33-25)36-30(40)32-13-14-37(3)4/h5-11,17,21,23,27-28,39H,12-16,18-20H2,1-4H3,(H,35,41)(H3,32,33,34,36,40)/t23-,27-,28+/m0/s1
InChIKey
IKOUAAAOSMWZEV-MXSCXNJPSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[[2-[2-(dimethylamino)ethylcarbamoylamino]-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.3101 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.31738 246.1
[M+Na]+ 682.29932 240.6
[M-H]- 658.30282 253.6
[M+NH4]+ 677.34392 244.3
[M+K]+ 698.27326 243.3
[M+H-H2O]+ 642.30736 237.3
[M+HCOO]- 704.30830 256.3
[M+CH3COO]- 718.32395 278.5
[M+Na-2H]- 680.28477 269.7
[M]+ 659.30955 251.0
[M]- 659.31065 251.0
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.