CID 509696

Schembl13480056

Structural Information

Molecular Formula
C32H47N5O5S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)S(=O)(=O)C2=CC3=C(C=C2)N=C(S3)NCCN4CCCC4
InChI
InChI=1S/C32H47N5O5S2/c1-23(2)21-37(22-28(38)27(19-24-11-7-6-8-12-24)35-31(39)42-32(3,4)5)44(40,41)25-13-14-26-29(20-25)43-30(34-26)33-15-18-36-16-9-10-17-36/h6-8,11-14,20,23,27-28,38H,9-10,15-19,21-22H2,1-5H3,(H,33,34)(H,35,39)/t27-,28+/m0/s1
InChIKey
BZKCZXPQIDYXDC-WUFINQPMSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(2-pyrrolidin-1-ylethylamino)-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

645.3019 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.30918 248.4
[M+Na]+ 668.29112 245.8
[M-H]- 644.29462 254.3
[M+NH4]+ 663.33572 250.2
[M+K]+ 684.26506 243.7
[M+H-H2O]+ 628.29916 241.1
[M+HCOO]- 690.30010 252.1
[M+CH3COO]- 704.31575 268.2
[M+Na-2H]- 666.27657 247.6
[M]+ 645.30135 254.4
[M]- 645.30245 254.4
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

patents stripe