CID 6474131

Nsc244405

Structural Information

Molecular Formula
C41H49NO14
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C4C(=C(C(=C3C2=O)OC(=O)C)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1OC(=O)C)C)O)C)OC(=O)C)C)OC)C)/C
InChI
InChI=1S/C41H49NO14/c1-18-13-12-14-19(2)40(50)42-27-17-28(46)30-31(34(27)48)37(55-26(9)45)23(6)38-32(30)39(49)41(10,56-38)52-16-15-29(51-11)20(3)36(54-25(8)44)22(5)33(47)21(4)35(18)53-24(7)43/h12-18,20-22,29,33,35-36,47H,1-11H3,(H,42,50)/b13-12+,16-15+,19-14-/t18-,20+,21-,22+,29-,33+,35-,36+,41-/m0/s1
InChIKey
UGKRWMODVPEVNZ-FBFLXHHRSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,13-diacetyloxy-15-hydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.3153 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.32258 272.4
[M+Na]+ 802.30452 277.2
[M-H]- 778.30802 270.0
[M+NH4]+ 797.34912 273.1
[M+K]+ 818.27846 261.8
[M+H-H2O]+ 762.31256 258.2
[M+HCOO]- 824.31350 274.3
[M+CH3COO]- 838.32915 276.9
[M+Na-2H]- 800.28997 275.7
[M]+ 779.31475 283.8
[M]- 779.31585 283.8
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.