CID 3011100

Schembl8337293

Structural Information

Molecular Formula
C38H52N6O5S2
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)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)N
InChI
InChI=1S/C38H52N6O5S2/c1-25(2)23-44(51(48,49)28-18-19-29-32(21-28)50-36(39)42-29)24-31(45)30(20-26-14-10-8-11-15-26)41-35(47)34(37(3,4)5)43-33(46)22-40-38(6,7)27-16-12-9-13-17-27/h8-19,21,25,30-31,34,40,45H,20,22-24H2,1-7H3,(H2,39,42)(H,41,47)(H,43,46)/t30-,31+,34+/m0/s1
InChIKey
DXWLFBGAFDXFLN-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]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

736.34406 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.35134 262.1
[M+Na]+ 759.33328 255.7
[M-H]- 735.33678 266.8
[M+NH4]+ 754.37788 257.9
[M+K]+ 775.30722 254.7
[M+H-H2O]+ 719.34132 253.3
[M+HCOO]- 781.34226 264.4
[M+CH3COO]- 795.35791 292.2
[M+Na-2H]- 757.31873 265.6
[M]+ 736.34351 265.9
[M]- 736.34461 265.9
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