CID 16072401

172097-84-6

Structural Information

Molecular Formula
C36H41NO12
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(=O)[C@@H](C)[C@@H]([C@H](C)/C=C/C=O)OC(=O)C)O)/C)C3=C1O[C@](C3=O)(C)O)O
InChI
InChI=1S/C36H41NO12/c1-16(28(41)19(4)29(42)20(5)32(48-22(7)39)17(2)13-10-14-38)11-9-12-18(3)35(46)37-23-15-24(40)25-26(31(23)44)30(43)21(6)33-27(25)34(45)36(8,47)49-33/h9-17,19-20,28,32,41,43,47H,1-8H3,(H,37,46)/b11-9+,13-10+,18-12-/t16-,17+,19+,20+,28-,32+,36-/m0/s1
InChIKey
NXPZQJQDFPIWMS-KLTADECSSA-N
Compound name
[(2E,4R,5R,6S,8R,9S,10S,11E,13Z)-15-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-9-hydroxy-4,6,8,10,14-pentamethyl-1,7,15-trioxopentadeca-2,11,13-trien-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

679.2629 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.27018 238.8
[M+Na]+ 702.25212 241.0
[M-H]- 678.25562 244.1
[M+NH4]+ 697.29672 242.3
[M+K]+ 718.22606 233.0
[M+H-H2O]+ 662.26016 224.4
[M+HCOO]- 724.26110 244.0
[M+CH3COO]- 738.27675 281.6
[M+Na-2H]- 700.23757 265.0
[M]+ 679.26235 265.8
[M]- 679.26345 265.8
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.