CID 46891890

Grl-0519

Structural Information

Molecular Formula
C30H40N2O9S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H]4CCO[C@H]4O3)O)S(=O)(=O)C5=CC=C(C=C5)OC
InChI
InChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1
InChIKey
QWMNYFXRFHGYGS-DDGGWZRMSA-N
Compound name
[(1R,2S,3R,6S,8S)-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

6
Patents

604.2454 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.25268 238.2
[M+Na]+ 627.23462 235.8
[M-H]- 603.23812 250.0
[M+NH4]+ 622.27922 242.6
[M+K]+ 643.20856 240.6
[M+H-H2O]+ 587.24266 235.8
[M+HCOO]- 649.24360 245.1
[M+CH3COO]- 663.25925 260.6
[M+Na-2H]- 625.22007 234.5
[M]+ 604.24485 246.2
[M]- 604.24595 246.2
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.