CID 509674

Schembl13480007

Structural Information

Molecular Formula
C33H39N5O8S2
SMILES
CC1=CC(=CC(=C1OCC(=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)NC(=O)C)O)C)[N+](=O)[O-]
InChI
InChI=1S/C33H39N5O8S2/c1-20(2)17-37(48(44,45)26-11-12-27-30(16-26)47-33(36-27)34-23(5)39)18-29(40)28(15-24-9-7-6-8-10-24)35-31(41)19-46-32-21(3)13-25(38(42)43)14-22(32)4/h6-14,16,20,28-29,40H,15,17-19H2,1-5H3,(H,35,41)(H,34,36,39)/t28-,29+/m0/s1
InChIKey
WNNPLWIBLWQAMJ-URLMMPGGSA-N
Compound name
N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2,6-dimethyl-4-nitrophenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

697.224 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.23128 254.9
[M+Na]+ 720.21322 250.2
[M-H]- 696.21672 261.3
[M+NH4]+ 715.25782 251.6
[M+K]+ 736.18716 244.3
[M+H-H2O]+ 680.22126 249.1
[M+HCOO]- 742.22220 261.3
[M+CH3COO]- 756.23785 273.9
[M+Na-2H]- 718.19867 258.1
[M]+ 697.22345 259.9
[M]- 697.22455 259.9
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