CID 5276457

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl n-[(1s,2r)-1-benzyl-3-[[2-(dimethylamino)-1,3-benzothiazol-6-yl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C30H40N4O7S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)N=C(S5)N(C)C
InChI
InChI=1S/C30H40N4O7S2/c1-19(2)16-34(43(37,38)21-10-11-23-27(15-21)42-29(31-23)33(3)4)17-25(35)24(14-20-8-6-5-7-9-20)32-30(36)41-26-18-40-28-22(26)12-13-39-28/h5-11,15,19,22,24-26,28,35H,12-14,16-18H2,1-4H3,(H,32,36)/t22?,24-,25+,26?,28?/m0/s1
InChIKey
YHKDWSSIJPHEKZ-YLTPNJPYSA-N
Compound name
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[[2-(dimethylamino)-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

1
Patents

632.2338 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.24108 244.4
[M+Na]+ 655.22302 243.6
[M-H]- 631.22652 255.9
[M+NH4]+ 650.26762 249.0
[M+K]+ 671.19696 246.9
[M+H-H2O]+ 615.23106 241.3
[M+HCOO]- 677.23200 250.3
[M+CH3COO]- 691.24765 267.9
[M+Na-2H]- 653.20847 242.8
[M]+ 632.23325 254.3
[M]- 632.23435 254.3
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

patents stripe