CID 3011099

Schembl8338085

Structural Information

Molecular Formula
C38H51FN6O5S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)CNC(C)(C)C2=CC(=CC=C2)F)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)N
InChI
InChI=1S/C38H51FN6O5S2/c1-24(2)22-45(52(49,50)28-16-17-29-32(20-28)51-36(40)43-29)23-31(46)30(18-25-12-9-8-10-13-25)42-35(48)34(37(3,4)5)44-33(47)21-41-38(6,7)26-14-11-15-27(39)19-26/h8-17,19-20,24,30-31,34,41,46H,18,21-23H2,1-7H3,(H2,40,43)(H,42,48)(H,44,47)/t30-,31+,34+/m0/s1
InChIKey
FSTBOSFCGZZBSF-BEJSXWRTSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[2-(3-fluorophenyl)propan-2-ylamino]acetyl]amino]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

754.33466 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.34194 265.0
[M+Na]+ 777.32388 259.4
[M-H]- 753.32738 268.7
[M+NH4]+ 772.36848 260.3
[M+K]+ 793.29782 258.1
[M+H-H2O]+ 737.33192 255.5
[M+HCOO]- 799.33286 266.3
[M+CH3COO]- 813.34851 295.8
[M+Na-2H]- 775.30933 288.8
[M]+ 754.33411 268.4
[M]- 754.33521 268.4
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