CID 492379

L-isoleucinamide, prolyl-n1-[(1s,2r)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-

Structural Information

Molecular Formula
C32H46N4O7S
SMILES
CCC(C)[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)OCO3)O)NC(=O)C4CCCN4
InChI
InChI=1S/C32H46N4O7S/c1-5-22(4)30(35-31(38)25-12-9-15-33-25)32(39)34-26(16-23-10-7-6-8-11-23)27(37)19-36(18-21(2)3)44(40,41)24-13-14-28-29(17-24)43-20-42-28/h6-8,10-11,13-14,17,21-22,25-27,30,33,37H,5,9,12,15-16,18-20H2,1-4H3,(H,34,39)(H,35,38)/t22?,25?,26-,27+,30-/m0/s1
InChIKey
OOKDWSAPLYDQFZ-CVHOCEPQSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.3087 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.31598 246.9
[M+Na]+ 653.29792 240.0
[M-H]- 629.30142 253.4
[M+NH4]+ 648.34252 245.7
[M+K]+ 669.27186 242.6
[M+H-H2O]+ 613.30596 240.2
[M+HCOO]- 675.30690 250.0
[M+CH3COO]- 689.32255 268.5
[M+Na-2H]- 651.28337 240.8
[M]+ 630.30815 248.5
[M]- 630.30925 248.5
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.