CID 509748

Schembl13480149

Structural Information

Molecular Formula
C33H42N6O6S3
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CS2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)C5CCCN(C5)C
InChI
InChI=1S/C33H42N6O6S3/c1-22(2)17-39(19-29(40)28(14-23-8-5-4-6-9-23)36-33(42)45-20-25-16-34-21-46-25)48(43,44)26-11-12-27-30(15-26)47-32(35-27)37-31(41)24-10-7-13-38(3)18-24/h4-6,8-9,11-12,15-16,21-22,24,28-29,40H,7,10,13-14,17-20H2,1-3H3,(H,36,42)(H,35,37,41)/t24?,28-,29+/m0/s1
InChIKey
JVKYRLWPJTWKCO-RENJQWLISA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[2-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

714.2328 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.24008 248.5
[M+Na]+ 737.22202 245.9
[M-H]- 713.22552 255.0
[M+NH4]+ 732.26662 246.0
[M+K]+ 753.19596 242.7
[M+H-H2O]+ 697.23006 242.5
[M+HCOO]- 759.23100 247.0
[M+CH3COO]- 773.24665 275.3
[M+Na-2H]- 735.20747 249.8
[M]+ 714.23225 252.6
[M]- 714.23335 252.6
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