CID 131752511

Nepetariaside

Structural Information

Molecular Formula
C16H28O8
SMILES
CC1CCC(C1C(=O)O)C(C)COC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C16H28O8/c1-7-3-4-9(11(7)15(21)22)8(2)6-23-16-14(20)13(19)12(18)10(5-17)24-16/h7-14,16-20H,3-6H2,1-2H3,(H,21,22)
InChIKey
NCBSGBLITRBNGW-UHFFFAOYSA-N
Compound name
2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

348.1784 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.18568 180.1
[M+Na]+ 371.16762 182.5
[M-H]- 347.17112 180.0
[M+NH4]+ 366.21222 190.3
[M+K]+ 387.14156 181.7
[M+H-H2O]+ 331.17566 175.1
[M+HCOO]- 393.17660 188.3
[M+CH3COO]- 407.19225 204.9
[M+Na-2H]- 369.15307 173.4
[M]+ 348.17785 177.2
[M]- 348.17895 177.2
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