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

literature stripe

Patent stripe

patents stripe