CID 11520518

Mannosyl-1beta-phosphomycoketide c32

Structural Information

Molecular Formula
C38H77O9P
SMILES
CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38-/m0/s1
InChIKey
BWDAWKXFHWFXEQ-RIEBCBCMSA-N
Compound name
[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

708.5305 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.53778 267.5
[M+Na]+ 731.51972 267.2
[M-H]- 707.52322 261.2
[M+NH4]+ 726.56432 269.5
[M+K]+ 747.49366 270.7
[M+H-H2O]+ 691.52776 258.5
[M+HCOO]- 753.52870 267.3
[M+CH3COO]- 767.54435 279.6
[M+Na-2H]- 729.50517 245.8
[M]+ 708.52995 264.2
[M]- 708.53105 264.2
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

patents stripe