CID 3037036

Pyridomycin

Structural Information

Molecular Formula
C27H32N4O8
SMILES
CC/C(=C\1/C(=O)O[C@@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)O1)C)O)CC2=CN=CC=C2)NC(=O)C3=C(C=CC=N3)O)C)/C
InChI
InChI=1S/C27H32N4O8/c1-5-14(2)23-27(37)38-16(4)20(31-25(35)21-19(32)9-7-11-29-21)24(34)30-18(12-17-8-6-10-28-13-17)22(33)15(3)26(36)39-23/h6-11,13,15-16,18,20,22,32-33H,5,12H2,1-4H3,(H,30,34)(H,31,35)/b23-14-/t15-,16-,18+,20+,22+/m1/s1
InChIKey
WHIKSLGSXKIHCA-IGCCMALHSA-N
Compound name
N-[(2Z,5R,6S,9S,10S,11R)-2-butan-2-ylidene-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

20
References

25
Patents

540.222 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.22928 225.4
[M+Na]+ 563.21122 234.0
[M+NH4]+ 558.25582 223.5
[M+K]+ 579.18516 232.7
[M-H]- 539.21472 228.1
[M+Na-2H]- 561.19667 225.0
[M]+ 540.22145 226.3
[M]- 540.22255 226.3
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