CID 3011104

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

Structural Information

Molecular Formula
C41H55N5O5S
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=CC=C3)O)C(C)(C)C)NC(C)(C)C4=CC=CC=C4
InChI
InChI=1S/C41H55N5O5S/c1-28(2)26-46(52(50,51)33-21-22-34-31(25-33)18-15-23-42-34)27-36(47)35(24-30-16-11-9-12-17-30)43-39(49)37(40(4,5)6)44-38(48)29(3)45-41(7,8)32-19-13-10-14-20-32/h9-23,25,28-29,35-37,45,47H,24,26-27H2,1-8H3,(H,43,49)(H,44,48)/t29-,35+,36-,37-/m1/s1
InChIKey
OMTVEFFQXNKXPO-DRDGVYCCSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(quinolin-6-ylsulfonyl)amino]-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

729.3924 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.39968 261.6
[M+Na]+ 752.38162 253.5
[M-H]- 728.38512 266.1
[M+NH4]+ 747.42622 255.4
[M+K]+ 768.35556 253.8
[M+H-H2O]+ 712.38966 251.0
[M+HCOO]- 774.39060 264.5
[M+CH3COO]- 788.40625 293.4
[M+Na-2H]- 750.36707 263.2
[M]+ 729.39185 263.8
[M]- 729.39295 263.8
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