CID 131752130

Glycinoeclepin b

Structural Information

Molecular Formula
C31H42O9
SMILES
C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@@]1(CC=C2[C@]1([C@@H](CC(=C2C(=O)O)C[C@]34CC[C@H](O3)C(C4=O)(C)C)OC(=O)C)C)C
InChI
InChI=1S/C31H42O9/c1-16(25(34)35)12-20(33)13-17(2)29(6)10-8-21-24(26(36)37)19(14-23(30(21,29)7)39-18(3)32)15-31-11-9-22(40-31)28(4,5)27(31)38/h8,12,17,20,22-23,33H,9-11,13-15H2,1-7H3,(H,34,35)(H,36,37)/b16-12+/t17-,20-,22+,23-,29+,30+,31+/m1/s1
InChIKey
RMMQUGYNWLQNHP-YELRAYEVSA-N
Compound name
(1S,7R,7aS)-7-acetyloxy-1-[(E,2R,4S)-6-carboxy-4-hydroxyhept-5-en-2-yl]-5-[[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

558.2829 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.29018 227.5
[M+Na]+ 581.27212 230.5
[M-H]- 557.27562 229.9
[M+NH4]+ 576.31672 243.8
[M+K]+ 597.24606 229.4
[M+H-H2O]+ 541.28016 230.0
[M+HCOO]- 603.28110 230.8
[M+CH3COO]- 617.29675 249.2
[M+Na-2H]- 579.25757 221.0
[M]+ 558.28235 232.7
[M]- 558.28345 232.7
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.