CID 172054504

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

Structural Information

Molecular Formula
C24H28N4O9
SMILES
C[C@@H]1[C@@H]([C@@H](NC(=O)[C@H]([C@H](OC(=O)C(OC1=O)CO)C)NC(=O)C2=C(C=CC=N2)O)CC3=CN=CC=C3)O
InChI
InChI=1S/C24H28N4O9/c1-12-20(31)15(9-14-5-3-7-25-10-14)27-21(32)18(28-22(33)19-16(30)6-4-8-26-19)13(2)36-24(35)17(11-29)37-23(12)34/h3-8,10,12-13,15,17-18,20,29-31H,9,11H2,1-2H3,(H,27,32)(H,28,33)/t12-,13-,15+,17?,18+,20+/m1/s1
InChIKey
CHDWOZWGUUHOGB-XZZVADFASA-N
Compound name
3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-2-(hydroxymethyl)-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

516.1856 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.19288 223.3
[M+Na]+ 539.17482 227.4
[M-H]- 515.17832 224.0
[M+NH4]+ 534.21942 216.6
[M+K]+ 555.14876 225.8
[M+H-H2O]+ 499.18286 215.5
[M+HCOO]- 561.18380 228.7
[M+CH3COO]- 575.19945 237.6
[M+Na-2H]- 537.16027 217.8
[M]+ 516.18505 218.7
[M]- 516.18615 218.7
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.