CID 509661

Tetrahydro-3-furanyl (1s,2r)-3-[({2-[acetyl(methyl)amino]-1,3-benzothiazol-6-yl}sulfonyl)(isobutyl)amino]-1-benzyl-2-hydroxypropylcarbamate

Structural Information

Molecular Formula
C29H38N4O7S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)N(C)C(=O)C
InChI
InChI=1S/C29H38N4O7S2/c1-19(2)16-33(42(37,38)23-10-11-24-27(15-23)41-28(30-24)32(4)20(3)34)17-26(35)25(14-21-8-6-5-7-9-21)31-29(36)40-22-12-13-39-18-22/h5-11,15,19,22,25-26,35H,12-14,16-18H2,1-4H3,(H,31,36)/t22?,25-,26+/m0/s1
InChIKey
IFRBQZXTUXNHMG-QMXUZLBISA-N
Compound name
oxolan-3-yl N-[(2S,3R)-4-[[2-[acetyl(methyl)amino]-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

0
References

0
Patents

618.2182 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.22548 243.3
[M+Na]+ 641.20742 241.3
[M-H]- 617.21092 252.6
[M+NH4]+ 636.25202 246.2
[M+K]+ 657.18136 242.7
[M+H-H2O]+ 601.21546 236.6
[M+HCOO]- 663.21640 249.7
[M+CH3COO]- 677.23205 265.1
[M+Na-2H]- 639.19287 241.3
[M]+ 618.21765 251.4
[M]- 618.21875 251.4
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.