CID 146683104

Neo-debromoaplysiatoxin e

Structural Information

Molecular Formula
C27H36O6
SMILES
C[C@@H]1[C@@H](C2=C(C(C[C@@]3(C2=CC(=O)O3)C)(C)C)O[C@H]1[C@@H](C)CC[C@@H](C4=CC(=CC=C4)O)OC)O
InChI
InChI=1S/C27H36O6/c1-15(10-11-20(31-6)17-8-7-9-18(28)12-17)24-16(2)23(30)22-19-13-21(29)33-27(19,5)14-26(3,4)25(22)32-24/h7-9,12-13,15-16,20,23-24,28,30H,10-11,14H2,1-6H3/t15-,16+,20-,23-,24-,27+/m0/s1
InChIKey
SYIAQOXXOMCBRL-LPTCGFGUSA-N
Compound name
(3aR,7S,8R,9S)-9-hydroxy-7-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3a,5,5,8-tetramethyl-4,7,8,9-tetrahydrofuro[3,2-f]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.2512 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.25848 211.4
[M+Na]+ 479.24042 217.4
[M-H]- 455.24392 217.9
[M+NH4]+ 474.28502 224.2
[M+K]+ 495.21436 216.0
[M+H-H2O]+ 439.24846 205.4
[M+HCOO]- 501.24940 219.6
[M+CH3COO]- 515.26505 235.0
[M+Na-2H]- 477.22587 208.9
[M]+ 456.25065 215.5
[M]- 456.25175 215.5
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.