CID 13967629

(3r)-hydroxybutanoate tetramer

Structural Information

Molecular Formula
C16H26O9
SMILES
C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O)O
InChI
InChI=1S/C16H26O9/c1-9(17)5-14(20)24-11(3)7-16(22)25-12(4)8-15(21)23-10(2)6-13(18)19/h9-12,17H,5-8H2,1-4H3,(H,18,19)/t9-,10-,11-,12-/m1/s1
InChIKey
KKXWXOTXCXUUCX-DDHJBXDOSA-N
Compound name
(3R)-3-[(3R)-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxybutanoyl]oxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

362.15768 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.16496 190.0
[M+Na]+ 385.14690 198.2
[M-H]- 361.15040 194.1
[M+NH4]+ 380.19150 201.6
[M+K]+ 401.12084 193.5
[M+H-H2O]+ 345.15494 175.5
[M+HCOO]- 407.15588 188.0
[M+CH3COO]- 421.17153 212.4
[M+Na-2H]- 383.13235 173.8
[M]+ 362.15713 190.2
[M]- 362.15823 190.2
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