CID 172053930

3-hydroxy-n-[(2r,5r,6s,9s,10s,11r)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-(1-phenylethyl)-9-(3-pyridylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide

Structural Information

Molecular Formula
C31H34N4O8
SMILES
C[C@@H]1[C@@H]([C@@H](NC(=O)[C@H]([C@H](OC(=O)[C@H](OC1=O)C(C)C2=CC=CC=C2)C)NC(=O)C3=C(C=CC=N3)O)CC4=CN=CC=C4)O
InChI
InChI=1S/C31H34N4O8/c1-17(21-10-5-4-6-11-21)27-31(41)42-19(3)24(35-29(39)25-23(36)12-8-14-33-25)28(38)34-22(15-20-9-7-13-32-16-20)26(37)18(2)30(40)43-27/h4-14,16-19,22,24,26-27,36-37H,15H2,1-3H3,(H,34,38)(H,35,39)/t17?,18-,19-,22+,24+,26+,27-/m1/s1
InChIKey
USPOWQGXOUKCFV-JXRBJKLMSA-N
Compound name
3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-(1-phenylethyl)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.2377 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.24498 241.6
[M+Na]+ 613.22692 243.9
[M-H]- 589.23042 245.9
[M+NH4]+ 608.27152 231.7
[M+K]+ 629.20086 241.9
[M+H-H2O]+ 573.23496 232.0
[M+HCOO]- 635.23590 246.0
[M+CH3COO]- 649.25155 254.3
[M+Na-2H]- 611.21237 234.3
[M]+ 590.23715 236.1
[M]- 590.23825 236.1
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

No patent data available for this compound.