CID 6444612

Brn 5401840

Structural Information

Molecular Formula
C40H53NO14
SMILES
C[C@H]1/C=C/C=C(/C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C(OC)OC)O)O)\C
InChI
InChI=1S/C40H53NO14/c1-17-13-12-14-18(2)38(49)41-29-28(39(51-10)52-11)33(46)25-26(34(29)47)32(45)22(6)36-27(25)37(48)40(8,55-36)53-16-15-24(50-9)19(3)35(54-23(7)42)21(5)31(44)20(4)30(17)43/h12-17,19-21,24,30-31,35,39,43-47H,1-11H3,(H,41,49)/b13-12+,16-15+,18-14+/t17-,19+,20+,21+,24-,30-,31+,35+,40-/m0/s1
InChIKey
BOWLQQJFDGRYHV-VOLLUCHXSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-26-(dimethoxymethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.3466 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.35388 270.0
[M+Na]+ 794.33582 275.9
[M-H]- 770.33932 266.7
[M+NH4]+ 789.38042 270.9
[M+K]+ 810.30976 261.8
[M+H-H2O]+ 754.34386 256.4
[M+HCOO]- 816.34480 272.1
[M+CH3COO]- 830.36045 274.8
[M+Na-2H]- 792.32127 273.8
[M]+ 771.34605 281.2
[M]- 771.34715 281.2
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.