CID 71776937

172300-93-5

Structural Information

Molecular Formula
C29H39N3O10
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI
InChI=1S/C29H39N3O10/c1-17-6-5-7-18(2)23(17)30-22(34)15-32-12-10-31(11-13-32)14-19(33)16-40-20-8-3-4-9-21(20)41-29-26(37)24(35)25(36)27(42-29)28(38)39/h3-9,19,24-27,29,33,35-37H,10-16H2,1-2H3,(H,30,34)(H,38,39)/t19?,24-,25-,26+,27-,29?/m0/s1
InChIKey
YLNYEZQRRIKMQF-OWECDQGASA-N
Compound name
(2S,3S,4S,5R)-6-[2-[3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

589.26355 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.27083 236.8
[M+Na]+ 612.25277 234.2
[M-H]- 588.25627 239.4
[M+NH4]+ 607.29737 230.6
[M+K]+ 628.22671 234.2
[M+H-H2O]+ 572.26081 224.7
[M+HCOO]- 634.26175 238.6
[M+CH3COO]- 648.27740 256.1
[M+Na-2H]- 610.23822 228.8
[M]+ 589.26300 233.6
[M]- 589.26410 233.6
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.