CID 480501

((3s)-oxolan-3-yloxy)-n-((1s,2r)-3-{[(4-aminophenyl)sulfonyl][6-(methoxycarbonylamino)- 2,2-dimethylhexyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C31H46N4O8S
SMILES
CC(C)(CCCCNC(=O)OC)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C31H46N4O8S/c1-31(2,16-7-8-17-33-29(37)41-3)22-35(44(39,40)26-13-11-24(32)12-14-26)20-28(36)27(19-23-9-5-4-6-10-23)34-30(38)43-25-15-18-42-21-25/h4-6,9-14,25,27-28,36H,7-8,15-22,32H2,1-3H3,(H,33,37)(H,34,38)/t25-,27-,28+/m0/s1
InChIKey
NSQOUOGGJYCPQM-RZDMPUFOSA-N
Compound name
methyl N-[6-[(4-aminophenyl)sulfonyl-[(2R,3S)-2-hydroxy-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutyl]amino]-5,5-dimethylhexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.30365 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.31093 246.6
[M+Na]+ 657.29287 240.3
[M-H]- 633.29637 253.1
[M+NH4]+ 652.33747 245.3
[M+K]+ 673.26681 241.8
[M+H-H2O]+ 617.30091 236.9
[M+HCOO]- 679.30185 256.2
[M+CH3COO]- 693.31750 270.2
[M+Na-2H]- 655.27832 245.3
[M]+ 634.30310 250.2
[M]- 634.30420 250.2
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.