CID 509671

Schembl13480004

Structural Information

Molecular Formula
C32H43N5O7S2
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(S4)NC(=O)CN5CCCC5
InChI
InChI=1S/C32H43N5O7S2/c1-22(2)18-37(19-28(38)27(16-23-8-4-3-5-9-23)34-32(40)44-24-12-15-43-21-24)46(41,42)25-10-11-26-29(17-25)45-31(33-26)35-30(39)20-36-13-6-7-14-36/h3-5,8-11,17,22,24,27-28,38H,6-7,12-16,18-21H2,1-2H3,(H,34,40)(H,33,35,39)/t24-,27-,28+/m0/s1
InChIKey
FPQGKEUYJNXBGP-SAAIGDAKSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

673.2604 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.26768 246.7
[M+Na]+ 696.24962 242.8
[M-H]- 672.25312 256.9
[M+NH4]+ 691.29422 247.4
[M+K]+ 712.22356 244.2
[M+H-H2O]+ 656.25766 241.7
[M+HCOO]- 718.25860 250.9
[M+CH3COO]- 732.27425 269.5
[M+Na-2H]- 694.23507 243.6
[M]+ 673.25985 251.7
[M]- 673.26095 251.7
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