CID 6446048

58880-22-1

Structural Information

Molecular Formula
C39H61NO16
SMILES
CC1CC(C(C(C(CC(=O)OC(CC2C(O2)/C=C/C1=O)C)OC(=O)C)OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)C)(C)O)N(C)C)O)CC=O
InChI
InChI=1S/C39H61NO16/c1-19-15-25(13-14-41)35(36(48-10)29(52-23(5)42)17-30(45)49-20(2)16-28-27(54-28)12-11-26(19)44)56-38-33(46)32(40(8)9)34(21(3)51-38)55-31-18-39(7,47)37(22(4)50-31)53-24(6)43/h11-12,14,19-22,25,27-29,31-38,46-47H,13,15-18H2,1-10H3/b12-11+
InChIKey
BSLHJKFVBDZBEO-VAWYXSNFSA-N
Compound name
[(14E)-9-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

799.39905 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.40633 275.2
[M+Na]+ 822.38827 278.3
[M-H]- 798.39177 273.0
[M+NH4]+ 817.43287 275.4
[M+K]+ 838.36221 262.5
[M+H-H2O]+ 782.39631 258.8
[M+HCOO]- 844.39725 276.6
[M+CH3COO]- 858.41290 300.8
[M+Na-2H]- 820.37372 301.5
[M]+ 799.39850 282.4
[M]- 799.39960 282.4
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

patents stripe