CID 172054234

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

Structural Information

Molecular Formula
C24H28N4O8
SMILES
C[C@@H]1[C@@H]([C@@H](NC(=O)[C@H]([C@H](OC(=O)C(OC1=O)C)C)NC(=O)C2=C(C=CC=N2)O)CC3=CN=CC=C3)O
InChI
InChI=1S/C24H28N4O8/c1-12-20(30)16(10-15-6-4-8-25-11-15)27-21(31)18(13(2)35-24(34)14(3)36-23(12)33)28-22(32)19-17(29)7-5-9-26-19/h4-9,11-14,16,18,20,29-30H,10H2,1-3H3,(H,27,31)(H,28,32)/t12-,13-,14?,16+,18+,20+/m1/s1
InChIKey
YGGJGXBTRDLXLI-YYGDGBTDSA-N
Compound name
3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-2,5,11-trimethyl-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

500.1907 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.19798 221.1
[M+Na]+ 523.17992 226.1
[M-H]- 499.18342 223.0
[M+NH4]+ 518.22452 215.8
[M+K]+ 539.15386 224.2
[M+H-H2O]+ 483.18796 213.3
[M+HCOO]- 545.18890 227.8
[M+CH3COO]- 559.20455 236.7
[M+Na-2H]- 521.16537 215.6
[M]+ 500.19015 216.7
[M]- 500.19125 216.7
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.