CID 71624761

Chembl2323583

Structural Information

Molecular Formula
C26H32N4O8
SMILES
C[C@@H]1[C@@H]([C@@H](NC(=O)[C@H]([C@H](OC(=O)[C@H](OC1=O)C(C)C)C)NC(=O)C2=C(C=CC=N2)O)CC3=CN=CC=C3)O
InChI
InChI=1S/C26H32N4O8/c1-13(2)22-26(36)37-15(4)19(30-24(34)20-18(31)8-6-10-28-20)23(33)29-17(11-16-7-5-9-27-12-16)21(32)14(3)25(35)38-22/h5-10,12-15,17,19,21-22,31-32H,11H2,1-4H3,(H,29,33)(H,30,34)/t14-,15-,17+,19+,21+,22-/m1/s1
InChIKey
ZCNHOXIPSWXQHI-PMWBZGJESA-N
Compound name
3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

528.222 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.22928 228.3
[M+Na]+ 551.21122 232.1
[M-H]- 527.21472 230.0
[M+NH4]+ 546.25582 221.8
[M+K]+ 567.18516 230.6
[M+H-H2O]+ 511.21926 220.6
[M+HCOO]- 573.22020 233.5
[M+CH3COO]- 587.23585 243.5
[M+Na-2H]- 549.19667 221.0
[M]+ 528.22145 224.1
[M]- 528.22255 224.1
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.