CID 3011105

(2s)-n-[(1s,2r)-3-[1,3-benzothiazol-6-ylsulfonyl(isobutyl)amino]-1-benzyl-2-hydroxy-propyl]-3,3-dimethyl-2-[[(2r)-2-[(1-methyl-1-phenyl-ethyl)amino]propanoyl]amino]butanamide

Structural Information

Molecular Formula
C39H53N5O5S2
SMILES
C[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)C)S(=O)(=O)C2=CC3=C(C=C2)N=CS3)O)C(C)(C)C)NC(C)(C)C4=CC=CC=C4
InChI
InChI=1S/C39H53N5O5S2/c1-26(2)23-44(51(48,49)30-19-20-31-34(22-30)50-25-40-31)24-33(45)32(21-28-15-11-9-12-16-28)41-37(47)35(38(4,5)6)42-36(46)27(3)43-39(7,8)29-17-13-10-14-18-29/h9-20,22,25-27,32-33,35,43,45H,21,23-24H2,1-8H3,(H,41,47)(H,42,46)/t27-,32+,33-,35-/m1/s1
InChIKey
YJQUDPOXKYRHLJ-PUFLMKRQSA-N
Compound name
(2S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[(2R)-2-(2-phenylpropan-2-ylamino)propanoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

735.3488 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.35608 263.4
[M+Na]+ 758.33802 256.5
[M-H]- 734.34152 268.4
[M+NH4]+ 753.38262 259.5
[M+K]+ 774.31196 255.9
[M+H-H2O]+ 718.34606 254.8
[M+HCOO]- 780.34700 264.2
[M+CH3COO]- 794.36265 289.3
[M+Na-2H]- 756.32347 265.8
[M]+ 735.34825 268.3
[M]- 735.34935 268.3
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