CID 171121158

Squamostanin-a

Structural Information

Molecular Formula
C37H66O8
SMILES
CCCCCCC[C@H](CCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H](CC[C@@H]([C@H]2CC[C@@H](O2)CCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O)O
InChI
InChI=1S/C37H66O8/c1-3-4-5-8-12-16-29(38)17-14-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-30(44-34)18-13-10-7-6-9-11-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29+,30-,31-,32-,33+,34+,35-,36-/m0/s1
InChIKey
RWQXMMPWGQDJFK-RPOUVYNESA-N
Compound name
(2S)-4-[8-[(2S,5R)-5-[(1S,4R)-4-[(2S,5S)-5-[(1S,5R)-1,5-dihydroxydodecyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]octyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.47577 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.48305 270.0
[M+Na]+ 661.46499 261.9
[M-H]- 637.46849 272.3
[M+NH4]+ 656.50959 268.8
[M+K]+ 677.43893 260.7
[M+H-H2O]+ 621.47303 264.7
[M+HCOO]- 683.47397 271.7
[M+CH3COO]- 697.48962 261.9
[M+Na-2H]- 659.45044 252.4
[M]+ 638.47522 273.9
[M]- 638.47632 273.9
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.