CID 509668

Chembl382110

Structural Information

Molecular Formula
C34H49N5O7S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)N=C(S5)N(C)CCCN(C)C
InChI
InChI=1S/C34H49N5O7S2/c1-23(2)20-39(48(42,43)25-12-13-27-31(19-25)47-33(35-27)38(5)16-9-15-37(3)4)21-29(40)28(18-24-10-7-6-8-11-24)36-34(41)46-30-22-45-32-26(30)14-17-44-32/h6-8,10-13,19,23,26,28-30,32,40H,9,14-18,20-22H2,1-5H3,(H,36,41)/t26-,28-,29+,30-,32+/m0/s1
InChIKey
HBJMMMAJSBLTMB-OFGMPYHFSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-[3-(dimethylamino)propyl-methylamino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

703.3073 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.31458 261.6
[M+Na]+ 726.29652 257.7
[M-H]- 702.30002 273.3
[M+NH4]+ 721.34112 263.3
[M+K]+ 742.27046 262.1
[M+H-H2O]+ 686.30456 257.5
[M+HCOO]- 748.30550 267.4
[M+CH3COO]- 762.32115 285.8
[M+Na-2H]- 724.28197 259.7
[M]+ 703.30675 272.9
[M]- 703.30785 272.9
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

patents stripe