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 267.8
[M+Na]+ 820.37258 270.9
[M-H]- 796.37608 267.3
[M+NH4]+ 815.41718 268.3
[M+K]+ 836.34652 253.7
[M+H-H2O]+ 780.38062 249.0
[M+HCOO]- 842.38156 269.6
[M+CH3COO]- 856.39721 298.1
[M+Na-2H]- 818.35803 294.4
[M]+ 797.38281 277.5
[M]- 797.38391 277.5
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.