CID 172054285

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

Structural Information

Molecular Formula
C25H30N4O8
SMILES
CCC1C(=O)O[C@@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)O1)C)O)CC2=CN=CC=C2)NC(=O)C3=C(C=CC=N3)O)C
InChI
InChI=1S/C25H30N4O8/c1-4-18-25(35)36-14(3)19(29-23(33)20-17(30)8-6-10-27-20)22(32)28-16(11-15-7-5-9-26-12-15)21(31)13(2)24(34)37-18/h5-10,12-14,16,18-19,21,30-31H,4,11H2,1-3H3,(H,28,32)(H,29,33)/t13-,14-,16+,18?,19+,21+/m1/s1
InChIKey
UUKKZRUVEWLAGP-INMLGFQBSA-N
Compound name
N-[(5R,6S,9S,10S,11R)-2-ethyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.20636 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.21364 225.1
[M+Na]+ 537.19558 229.6
[M-H]- 513.19908 226.9
[M+NH4]+ 532.24018 219.2
[M+K]+ 553.16952 227.6
[M+H-H2O]+ 497.20362 217.1
[M+HCOO]- 559.20456 231.5
[M+CH3COO]- 573.22021 239.6
[M+Na-2H]- 535.18103 219.2
[M]+ 514.20581 221.0
[M]- 514.20691 221.0
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.