CID 6434197

Anhydromyriocin

Structural Information

Molecular Formula
C21H37NO5
SMILES
CCCCCCC(=O)CCCCCC/C=C/C[C@@H]1[C@@H]([C@](C(=O)O1)(CO)N)O
InChI
InChI=1S/C21H37NO5/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18-19(25)21(22,16-23)20(26)27-18/h9,12,18-19,23,25H,2-8,10-11,13-16,22H2,1H3/b12-9+/t18-,19+,21+/m1/s1
InChIKey
SWRBTIXRGZAKBN-GNTQXERDSA-N
Compound name
(3S,4R,5R)-3-amino-4-hydroxy-3-(hydroxymethyl)-5-[(E)-10-oxohexadec-2-enyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.26718 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.27446 196.9
[M+Na]+ 406.25640 199.2
[M-H]- 382.25990 196.0
[M+NH4]+ 401.30100 209.3
[M+K]+ 422.23034 195.3
[M+H-H2O]+ 366.26444 191.2
[M+HCOO]- 428.26538 212.1
[M+CH3COO]- 442.28103 218.9
[M+Na-2H]- 404.24185 192.9
[M]+ 383.26663 199.9
[M]- 383.26773 199.9
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.