CID 44448261

Grl-0036a

Structural Information

Molecular Formula
C29H40N2O7S2
SMILES
CC(C)CN(C[C@H]([C@H](CSC1=CC=CC=C1)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)O)S(=O)(=O)C4=CC=C(C=C4)CO
InChI
InChI=1S/C29H40N2O7S2/c1-20(2)16-31(40(35,36)25-10-8-21(18-32)9-11-25)17-27(33)26(19-39-24-6-4-3-5-7-24)30-29(34)38-23-14-22-12-13-37-28(22)15-23/h3-11,20,22-23,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t22-,23+,26-,27+,28+/m0/s1
InChIKey
MNXUZAOQXFTGTG-GOIXWRCSSA-N
Compound name
[(3aS,5R,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2R,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

592.2277 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.23498 237.0
[M+Na]+ 615.21692 233.9
[M-H]- 591.22042 243.7
[M+NH4]+ 610.26152 241.3
[M+K]+ 631.19086 233.2
[M+H-H2O]+ 575.22496 231.6
[M+HCOO]- 637.22590 240.0
[M+CH3COO]- 651.24155 253.9
[M+Na-2H]- 613.20237 233.4
[M]+ 592.22715 241.3
[M]- 592.22825 241.3
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