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

literature stripe

Patent stripe

patents stripe