CID 472577

Allyl n-[(1s,2r)-3-[(1-acetylindolin-5-yl)sulfonyl-(cyclopentylmethyl)amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C30H39N3O6S
SMILES
CC(=O)N1CCC2=C1C=CC(=C2)S(=O)(=O)N(CC3CCCC3)C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)OCC=C)O
InChI
InChI=1S/C30H39N3O6S/c1-3-17-39-30(36)31-27(18-23-9-5-4-6-10-23)29(35)21-32(20-24-11-7-8-12-24)40(37,38)26-13-14-28-25(19-26)15-16-33(28)22(2)34/h3-6,9-10,13-14,19,24,27,29,35H,1,7-8,11-12,15-18,20-21H2,2H3,(H,31,36)/t27-,29+/m0/s1
InChIKey
SEECBRWZVFWDIJ-LMSSTIIKSA-N
Compound name
prop-2-enyl N-[(2S,3R)-4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.256 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.26328 235.8
[M+Na]+ 592.24522 233.3
[M-H]- 568.24872 243.0
[M+NH4]+ 587.28982 241.2
[M+K]+ 608.21916 231.2
[M+H-H2O]+ 552.25326 228.1
[M+HCOO]- 614.25420 244.4
[M+CH3COO]- 628.26985 253.7
[M+Na-2H]- 590.23067 229.9
[M]+ 569.25545 237.9
[M]- 569.25655 237.9
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.