CID 54686004

Antibiotic bu-2313a sodium salt

Structural Information

Molecular Formula
C27H35NO9
SMILES
CC1C2C(=O)CC3(C(O2)(C(C(O3)C)C(=O)OC)OC1C(C)/C=C(\C)/C=C/C(=C4C(=O)CN(C4=O)C)O)C
InChI
InChI=1S/C27H35NO9/c1-13(8-9-17(29)20-19(31)12-28(6)24(20)32)10-14(2)22-15(3)23-18(30)11-26(5)27(36-22,37-23)21(16(4)35-26)25(33)34-7/h8-10,14-16,21-23,29H,11-12H2,1-7H3/b9-8+,13-10+,20-17?
InChIKey
GJDWUPRATYQDKW-GVZGXQJHSA-N
Compound name
methyl 10-[(3E,5E)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

517.2312 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.23848 216.0
[M+Na]+ 540.22042 219.7
[M-H]- 516.22392 221.2
[M+NH4]+ 535.26502 225.7
[M+K]+ 556.19436 220.0
[M+H-H2O]+ 500.22846 214.4
[M+HCOO]- 562.22940 218.1
[M+CH3COO]- 576.24505 247.5
[M+Na-2H]- 538.20587 208.9
[M]+ 517.23065 219.4
[M]- 517.23175 219.4
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

No patent data available for this compound.