CID 71746

Dtxsid901024353

Structural Information

Molecular Formula
C31H37NO7
SMILES
CC=CC1O[C@@]23CC[C@]([C@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)O)C)(O1)C(=O)COC(=O)C6=CC=NC=C6
InChI
InChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3/t22-,23+,25?,26-,28+,29+,30-,31+/m1/s1
InChIKey
LZHLAFIPUJPCBN-MOPCRLEQSA-N
Compound name
[2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-prop-1-enyl-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.257 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.26428 224.8
[M+Na]+ 558.24622 228.1
[M-H]- 534.24972 230.4
[M+NH4]+ 553.29082 237.1
[M+K]+ 574.22016 226.0
[M+H-H2O]+ 518.25426 213.8
[M+HCOO]- 580.25520 224.8
[M+CH3COO]- 594.27085 229.2
[M+Na-2H]- 556.23167 224.0
[M]+ 535.25645 222.9
[M]- 535.25755 222.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.