CID 172054205

N-[(2r,5r,6s,9s,10r,11s)-2-cyclohexyl-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
C29H36N4O8
SMILES
C[C@H]1[C@H]([C@@H](NC(=O)[C@H]([C@H](OC(=O)[C@H](OC1=O)C2CCCCC2)C)NC(=O)C3=C(C=CC=N3)O)CC4=CN=CC=C4)O
InChI
InChI=1S/C29H36N4O8/c1-16-24(35)20(14-18-8-6-12-30-15-18)32-26(36)22(33-27(37)23-21(34)11-7-13-31-23)17(2)40-29(39)25(41-28(16)38)19-9-4-3-5-10-19/h6-8,11-13,15-17,19-20,22,24-25,34-35H,3-5,9-10,14H2,1-2H3,(H,32,36)(H,33,37)/t16-,17+,20-,22-,24+,25+/m0/s1
InChIKey
KHCXBPOTFRXEPP-ARVCEFKKSA-N
Compound name
N-[(2R,5R,6S,9S,10R,11S)-2-cyclohexyl-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

568.2533 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.26058 237.1
[M+Na]+ 591.24252 237.9
[M-H]- 567.24602 240.3
[M+NH4]+ 586.28712 228.0
[M+K]+ 607.21646 235.8
[M+H-H2O]+ 551.25056 227.8
[M+HCOO]- 613.25150 238.9
[M+CH3COO]- 627.26715 249.1
[M+Na-2H]- 589.22797 229.0
[M]+ 568.25275 227.6
[M]- 568.25385 227.6
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.