CID 171119276

Annopurpuricin e

Structural Information

Molecular Formula
C37H64O4
SMILES
CCCCCCCCCCCCCCC/C=C\CCC1C(O1)C2C(O2)CCCCCCCCCC3=C[C@@H](OC3=O)C
InChI
InChI=1S/C37H64O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28-33-35(40-33)36-34(41-36)29-26-23-20-17-18-21-24-27-32-30-31(2)39-37(32)38/h19,22,30-31,33-36H,3-18,20-21,23-29H2,1-2H3/b22-19-/t31-,33?,34?,35?,36?/m0/s1
InChIKey
IOTCWZPGYLQJOV-FTVYQIFWSA-N
Compound name
(2S)-2-methyl-4-[9-[3-[3-[(Z)-nonadec-3-enyl]oxiran-2-yl]oxiran-2-yl]nonyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.48047 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.48775 238.6
[M+Na]+ 595.46969 239.2
[M-H]- 571.47319 246.4
[M+NH4]+ 590.51429 232.8
[M+K]+ 611.44363 235.0
[M+H-H2O]+ 555.47773 230.1
[M+HCOO]- 617.47867 249.2
[M+CH3COO]- 631.49432 260.3
[M+Na-2H]- 593.45514 230.8
[M]+ 572.47992 254.5
[M]- 572.48102 254.5
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.