CID 6444969

Disuccinylcirramycin a1

Structural Information

Molecular Formula
C39H59NO16
SMILES
CCC1C(C2C(O2)(/C=C/C(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3C(C(C(C(O3)C)OC(=O)CCC(=O)O)N(C)C)OC(=O)CCC(=O)O)CC=O)C)C)C
InChI
InChI=1S/C39H59NO16/c1-9-27-22(4)37-39(6,56-37)16-14-25(42)20(2)18-24(15-17-41)34(21(3)26(43)19-32(50)52-27)55-38-36(54-31(49)13-11-29(46)47)33(40(7)8)35(23(5)51-38)53-30(48)12-10-28(44)45/h14,16-17,20-24,26-27,33-38,43H,9-13,15,18-19H2,1-8H3,(H,44,45)(H,46,47)/b16-14+
InChIKey
YTPXAXKLPHXFRR-JQIJEIRASA-N
Compound name
4-[5-(3-carboxypropanoyloxy)-4-(dimethylamino)-6-[[(14E)-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-2-methyloxan-3-yl]oxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

797.38336 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.39064 279.1
[M+Na]+ 820.37258 279.0
[M+NH4]+ 815.41718 279.2
[M+K]+ 836.34652 281.2
[M-H]- 796.37608 273.2
[M+Na-2H]- 818.35803 297.6
[M]+ 797.38281 277.8
[M]- 797.38391 277.8
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.