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

literature stripe

Patent stripe

patents stripe