CID 135563757

Chebi:142727

Structural Information

Molecular Formula
C37H47NO13
SMILES
CC1=C(C2=C(C(=CC(=O)C2=O)O)C3=C1O[C@](C3=O)(C)O/C=C/[C@@H]([C@@H](C)[C@H]([C@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)/C=C/C=C(/C)\C(=O)N)O)O)OC(=O)C)OC)O
InChI
InChI=1S/C37H47NO13/c1-16(11-10-12-17(2)36(38)47)29(42)19(4)30(43)20(5)33(50-22(7)39)18(3)25(48-9)13-14-49-37(8)35(46)28-26-23(40)15-24(41)32(45)27(26)31(44)21(6)34(28)51-37/h10-16,18-20,25,29-30,33,40,42-44H,1-9H3,(H2,38,47)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
InChIKey
ULAMBQNXARXVJX-ODRIEIDWSA-N
Compound name
[(1E,3S,4R,5S,6R,7R,8R,9S,10S,11E,13Z)-15-amino-1-[(2S)-5,9-dihydroxy-2,4-dimethyl-1,6,7-trioxobenzo[e][1]benzofuran-2-yl]oxy-7,9-dihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadeca-1,11,13-trien-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.30475 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.31203 246.1
[M+Na]+ 736.29397 247.9
[M-H]- 712.29747 251.8
[M+NH4]+ 731.33857 249.6
[M+K]+ 752.26791 240.6
[M+H-H2O]+ 696.30201 231.5
[M+HCOO]- 758.30295 251.1
[M+CH3COO]- 772.31860 287.2
[M+Na-2H]- 734.27942 273.3
[M]+ 713.30420 274.1
[M]- 713.30530 274.1
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.