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

0
Patents

592.21875 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.22603 238.5
[M+Na]+ 615.20797 246.3
[M-H]- 591.21147 237.0
[M+NH4]+ 610.25257 236.4
[M+K]+ 631.18191 246.1
[M+H-H2O]+ 575.21601 237.5
[M+HCOO]- 637.21695 232.3
[M+CH3COO]- 651.23260 247.9
[M+Na-2H]- 613.19342 237.2
[M]+ 592.21820 245.2
[M]- 592.21930 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