CID 172054286

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

Structural Information

Molecular Formula
C27H34N4O8
SMILES
CCC(C)[C@@H]1C(=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/C27H34N4O8/c1-5-14(2)23-27(37)38-16(4)20(31-25(35)21-19(32)9-7-11-29-21)24(34)30-18(12-17-8-6-10-28-13-17)22(33)15(3)26(36)39-23/h6-11,13-16,18,20,22-23,32-33H,5,12H2,1-4H3,(H,30,34)(H,31,35)/t14?,15-,16-,18+,20+,22+,23-/m1/s1
InChIKey
KUTJOGSHYZYQJX-OXYKXRSASA-N
Compound name
N-[(2R,5R,6S,9S,10S,11R)-2-butan-2-yl-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

542.2377 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.24498 232.3
[M+Na]+ 565.22692 235.6
[M-H]- 541.23042 233.8
[M+NH4]+ 560.27152 225.2
[M+K]+ 581.20086 234.0
[M+H-H2O]+ 525.23496 224.4
[M+HCOO]- 587.23590 237.1
[M+CH3COO]- 601.25155 246.3
[M+Na-2H]- 563.21237 224.6
[M]+ 542.23715 228.4
[M]- 542.23825 228.4
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.