CID 15954238

(2s,3s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-pentanamide

Structural Information

Molecular Formula
C31H48N4O6S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)OC)O)NC(=O)CN(C)C
InChI
InChI=1S/C31H48N4O6S/c1-8-23(4)30(33-29(37)21-34(5)6)31(38)32-27(18-24-12-10-9-11-13-24)28(36)20-35(19-22(2)3)42(39,40)26-16-14-25(41-7)15-17-26/h9-17,22-23,27-28,30,36H,8,18-21H2,1-7H3,(H,32,38)(H,33,37)/t23-,27-,28+,30-/m0/s1
InChIKey
PITNSPHZELRPBY-PUHZADGKSA-N
Compound name
(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.32947 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.33675 246.5
[M+Na]+ 627.31869 240.5
[M-H]- 603.32219 250.8
[M+NH4]+ 622.36329 247.0
[M+K]+ 643.29263 241.8
[M+H-H2O]+ 587.32673 235.8
[M+HCOO]- 649.32767 256.4
[M+CH3COO]- 663.34332 274.9
[M+Na-2H]- 625.30414 239.7
[M]+ 604.32892 252.3
[M]- 604.33002 252.3
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

No patent data available for this compound.