CID 16072408

172097-90-4

Structural Information

Molecular Formula
C40H47NO12
SMILES
CC1=CC2=C(O1)C(=C(C3=C2C(=O)C=C(C3=O)NC(=O)/C(=C\C=C\[C@H](C)[C@@H]([C@@H](C)[C@H]([C@@H](C)[C@@H]([C@H](C)/C=C/C=O)OC(=O)C)OC(=O)C)OC(=O)C)/C)O)C
InChI
InChI=1S/C40H47NO12/c1-19(36(51-26(8)43)24(6)38(53-28(10)45)25(7)37(52-27(9)44)20(2)15-12-16-42)13-11-14-21(3)40(49)41-30-18-31(46)32-29-17-22(4)50-39(29)23(5)34(47)33(32)35(30)48/h11-20,24-25,36-38,47H,1-10H3,(H,41,49)/b13-11+,15-12+,21-14-/t19-,20+,24+,25-,36-,37+,38+/m0/s1
InChIKey
VFHVFZGEHDYFSN-FHEAGCJCSA-N
Compound name
[(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E)-9,11-diacetyloxy-1-[(5-hydroxy-2,4-dimethyl-6,9-dioxobenzo[e][1]benzofuran-7-yl)amino]-2,6,8,10,12-pentamethyl-1,15-dioxopentadeca-2,4,13-trien-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

733.3098 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.31708 252.6
[M+Na]+ 756.29902 270.1
[M-H]- 732.30252 269.0
[M+NH4]+ 751.34362 277.8
[M+K]+ 772.27296 266.3
[M+H-H2O]+ 716.30706 262.8
[M+HCOO]- 778.30800 254.4
[M+CH3COO]- 792.32365 293.4
[M+Na-2H]- 754.28447 280.0
[M]+ 733.30925 255.1
[M]- 733.31035 255.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.