CID 492378

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

Structural Information

Molecular Formula
C32H46N4O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)C2CCCN2)O)S(=O)(=O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C32H46N4O7S/c1-21(2)18-36(44(40,41)23-13-14-27-28(17-23)43-20-42-27)19-26(37)25(16-22-10-7-6-8-11-22)34-31(39)29(32(3,4)5)35-30(38)24-12-9-15-33-24/h6-8,10-11,13-14,17,21,24-26,29,33,37H,9,12,15-16,18-20H2,1-5H3,(H,34,39)(H,35,38)/t24?,25-,26+,29+/m0/s1
InChIKey
ZVJOGUQHARWQMB-OVPKUEOZSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

630.3087 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.31598 244.6
[M+Na]+ 653.29792 238.3
[M-H]- 629.30142 251.2
[M+NH4]+ 648.34252 243.6
[M+K]+ 669.27186 241.1
[M+H-H2O]+ 613.30596 238.6
[M+HCOO]- 675.30690 247.3
[M+CH3COO]- 689.32255 267.4
[M+Na-2H]- 651.28337 241.5
[M]+ 630.30815 246.2
[M]- 630.30925 246.2
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.