CID 5275815

Grl-02031

Structural Information

Molecular Formula
C30H39N3O8S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(C[C@H]2CCC(=O)N2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@@H]4C[C@@H]5CCO[C@@H]5C4)O
InChI
InChI=1S/C30H39N3O8S/c1-39-23-8-10-25(11-9-23)42(37,38)33(18-22-7-12-29(35)31-22)19-27(34)26(15-20-5-3-2-4-6-20)32-30(36)41-24-16-21-13-14-40-28(21)17-24/h2-6,8-11,21-22,24,26-28,34H,7,12-19H2,1H3,(H,31,35)(H,32,36)/t21-,22+,24+,26-,27+,28+/m0/s1
InChIKey
RPIALZPTIFOQGC-CXLNPQPMSA-N
Compound name
[(3aS,5R,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[[(2R)-5-oxopyrrolidin-2-yl]methyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

111
Patents

601.2458 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.25308 233.2
[M+Na]+ 624.23502 229.6
[M-H]- 600.23852 243.5
[M+NH4]+ 619.27962 236.9
[M+K]+ 640.20896 230.6
[M+H-H2O]+ 584.24306 227.9
[M+HCOO]- 646.24400 240.4
[M+CH3COO]- 660.25965 255.3
[M+Na-2H]- 622.22047 227.6
[M]+ 601.24525 234.8
[M]- 601.24635 234.8
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.