CID 71300602

Antibiotic c 15003pnd-1

Structural Information

Molecular Formula
C29H37ClN2O9
SMILES
C[C@@H]1[C@@H]2C[C@]([C@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)NC(=O)C[C@@H]([C@]4(C1O4)C)OC(=O)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C29H37ClN2O9/c1-15-8-7-9-22(38-6)29(36)14-21(40-27(35)32-29)16(2)26-28(4,41-26)23(39-17(3)33)13-24(34)31-19-11-18(10-15)12-20(37-5)25(19)30/h7-9,11-12,16,21-23,26,36H,10,13-14H2,1-6H3,(H,31,34)(H,32,35)/b9-7+,15-8+/t16-,21+,22+,23+,26?,28+,29+/m1/s1
InChIKey
IDPXHMRTHALESG-AXWXSLIPSA-N
Compound name
[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

592.21875 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.226026 238.5
[M+Na]+ 615.207968 246.3
[M-H]- 591.211474 237.0
[M+NH4]+ 610.252573 236.4
[M+K]+ 631.181908 246.1
[M+H-H2O]+ 575.216010 237.5
[M+HCOO]- 637.216951 232.3
[M+CH3COO]- 651.232601 247.9
[M+Na-2H]- 613.193416 237.2
[M]+ 592.21820142 245.2
[M]- 592.21929858 245.2
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

patents stripe