CID 509703

Schembl13480063

Structural Information

Molecular Formula
C35H45N5O6S2
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NCCNC(=O)C)O
InChI
InChI=1S/C35H45N5O6S2/c1-23(2)20-40(48(44,45)28-14-15-29-32(19-28)47-35(39-29)37-17-16-36-26(5)41)21-31(42)30(18-27-12-7-6-8-13-27)38-33(43)22-46-34-24(3)10-9-11-25(34)4/h6-15,19,23,30-31,42H,16-18,20-22H2,1-5H3,(H,36,41)(H,37,39)(H,38,43)/t30-,31+/m0/s1
InChIKey
QNPAUEQCGIKHAP-IOWSJCHKSA-N
Compound name
N-[(2S,3R)-4-[[2-(2-acetamidoethylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

695.2811 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.28838 259.4
[M+Na]+ 718.27032 256.4
[M-H]- 694.27382 265.7
[M+NH4]+ 713.31492 257.6
[M+K]+ 734.24426 253.6
[M+H-H2O]+ 678.27836 249.6
[M+HCOO]- 740.27930 266.0
[M+CH3COO]- 754.29495 283.8
[M+Na-2H]- 716.25577 259.1
[M]+ 695.28055 267.5
[M]- 695.28165 267.5
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