CID 508325

(2s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-sec-butyl-amino]propyl]-2-[[2-(dimethylamino)acetyl]amino]-3,3-dimethyl-butanamide

Structural Information

Molecular Formula
C31H48N4O6S
SMILES
CCC(C)N(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)CN(C)C)O)S(=O)(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C31H48N4O6S/c1-9-22(2)35(42(39,40)25-17-15-24(41-8)16-18-25)20-27(36)26(19-23-13-11-10-12-14-23)32-30(38)29(31(3,4)5)33-28(37)21-34(6)7/h10-18,22,26-27,29,36H,9,19-21H2,1-8H3,(H,32,38)(H,33,37)/t22?,26-,27+,29+/m0/s1
InChIKey
FQBVTXUWQPBNEX-MTIAUGEISA-N
Compound name
(2S)-N-[(2S,3R)-4-[butan-2-yl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.32947 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.33675 243.9
[M+Na]+ 627.31869 238.6
[M-H]- 603.32219 248.5
[M+NH4]+ 622.36329 244.7
[M+K]+ 643.29263 240.1
[M+H-H2O]+ 587.32673 233.8
[M+HCOO]- 649.32767 253.5
[M+CH3COO]- 663.34332 273.8
[M+Na-2H]- 625.30414 239.9
[M]+ 604.32892 249.7
[M]- 604.33002 249.7
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.