CID 16072404

172097-87-9

Structural Information

Molecular Formula
C44H55N3O14
SMILES
CC1=C(C2=C(C(=O)C=C(C2=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=N/N3CCOCC3)OC(=O)C)OC(=O)C)OC(=O)C)/C)C4=C1O[C@](C4=O)(C)O)O
InChI
InChI=1S/C44H55N3O14/c1-22(13-11-14-24(3)43(55)46-31-21-32(51)33-34(37(31)53)36(52)25(4)41-35(33)42(54)44(10,56)61-41)38(58-28(7)48)26(5)40(60-30(9)50)27(6)39(59-29(8)49)23(2)15-12-16-45-47-17-19-57-20-18-47/h11-16,21-23,26-27,38-40,52,56H,17-20H2,1-10H3,(H,46,55)/b13-11+,15-12+,24-14-,45-16+/t22-,23+,26+,27-,38-,39+,40+,44-/m0/s1
InChIKey
ZWSLVRNLLXPGFW-IWRHLJGFSA-N
Compound name
[(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E,15E)-9,11-diacetyloxy-1-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-2,6,8,10,12-pentamethyl-15-morpholin-4-ylimino-1-oxopentadeca-2,4,13-trien-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

849.3684 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.37568 274.5
[M+Na]+ 872.35762 273.3
[M-H]- 848.36112 279.4
[M+NH4]+ 867.40222 276.8
[M+K]+ 888.33156 265.7
[M+H-H2O]+ 832.36566 259.2
[M+HCOO]- 894.36660 277.7
[M+CH3COO]- 908.38225 316.7
[M+Na-2H]- 870.34307 301.5
[M]+ 849.36785 303.4
[M]- 849.36895 303.4
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.