CID 131752735

Propylene glycol alginate

Structural Information

Molecular Formula
C17H28O13
SMILES
CC1C(C(C(OC1C(=O)OCC(C)O)OC2C(C(C(OC2C(=O)O)OC)O)O)O)O
InChI
InChI=1S/C17H28O13/c1-5(18)4-27-15(25)11-6(2)7(19)9(21)17(28-11)29-12-8(20)10(22)16(26-3)30-13(12)14(23)24/h5-13,16-22H,4H2,1-3H3,(H,23,24)
InChIKey
HDSBZMRLPLPFLQ-UHFFFAOYSA-N
Compound name
3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

70
References

39189
Patents

440.15298 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.16026 193.4
[M+Na]+ 463.14220 194.7
[M-H]- 439.14570 192.7
[M+NH4]+ 458.18680 195.7
[M+K]+ 479.11614 198.7
[M+H-H2O]+ 423.15024 186.6
[M+HCOO]- 485.15118 196.7
[M+CH3COO]- 499.16683 223.8
[M+Na-2H]- 461.12765 187.1
[M]+ 440.15243 194.9
[M]- 440.15353 194.9
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