CID 10055855

Venturicidin a

Structural Information

Molecular Formula
C41H67NO11
SMILES
CCC(=O)[C@@H](C)[C@H]([C@H](C)C[C@@H](C)[C@@H]1[C@@H](C[C@H](/C=C/[C@@H](CCC/C=C(/[C@@H]2C(=CC[C@@](O2)(CC(=O)O1)O)C)\C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)O)OC(=O)N)C)C)O
InChI
InChI=1S/C41H67NO11/c1-10-32(43)29(8)36(45)26(5)20-28(7)38-27(6)19-23(2)15-16-31(50-35-21-33(51-40(42)47)37(46)30(9)49-35)14-12-11-13-24(3)39-25(4)17-18-41(48,53-39)22-34(44)52-38/h13,15-17,23,26-31,33,35-39,45-46,48H,10-12,14,18-22H2,1-9H3,(H2,42,47)/b16-15+,24-13+/t23-,26+,27+,28+,29+,30+,31+,33+,35-,36-,37+,38-,39+,41+/m0/s1
InChIKey
HHQKNFDAEDTRJK-LIOWZGMGSA-N
Compound name
[(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6R,8R,9E,11R,15E,17R)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyloxan-4-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

103
Patents

749.47144 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.47872 288.2
[M+Na]+ 772.46066 290.2
[M-H]- 748.46416 287.1
[M+NH4]+ 767.50526 288.7
[M+K]+ 788.43460 275.1
[M+H-H2O]+ 732.46870 267.3
[M+HCOO]- 794.46964 289.5
[M+CH3COO]- 808.48529 288.4
[M+Na-2H]- 770.44611 313.6
[M]+ 749.47089 306.1
[M]- 749.47199 306.1
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