CID 13002975

Antibiotic c 15003pnd-2

Structural Information

Molecular Formula
C30H39ClN2O9
SMILES
CCC(=O)O[C@H]1CC(=O)NC2=C(C(=CC(=C2)C/C(=C/C=C/[C@H]([C@]3(C[C@@H]([C@H]([C@H]4[C@]1(O4)C)C)OC(=O)N3)O)OC)/C)OC)Cl
InChI
InChI=1S/C30H39ClN2O9/c1-7-25(35)41-23-14-24(34)32-19-12-18(13-20(38-5)26(19)31)11-16(2)9-8-10-22(39-6)30(37)15-21(40-28(36)33-30)17(3)27-29(23,4)42-27/h8-10,12-13,17,21-23,27,37H,7,11,14-15H2,1-6H3,(H,32,34)(H,33,36)/b10-8+,16-9+/t17-,21+,22-,23+,27+,29+,30+/m1/s1
InChIKey
IZWRFNLCEHGRDX-SLZDMNIRSA-N
Compound name
[(1S,2R,3S,5S,6S,16E,18E,20R,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] propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

606.23444 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.24172 242.2
[M+Na]+ 629.22366 249.6
[M-H]- 605.22716 240.5
[M+NH4]+ 624.26826 239.5
[M+K]+ 645.19760 249.3
[M+H-H2O]+ 589.23170 241.0
[M+HCOO]- 651.23264 235.7
[M+CH3COO]- 665.24829 250.5
[M+Na-2H]- 627.20911 240.5
[M]+ 606.23389 249.1
[M]- 606.23499 249.1
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