CID 21116122

Schembl34169

Structural Information

Molecular Formula
C16H22O7
SMILES
C1CC[C@@H]([C@@H](C1)C(=O)O)C(=O)OC(=O)[C@@H]2CCCC[C@@H]2C(=O)O
InChI
InChI=1S/C16H22O7/c17-13(18)9-5-1-3-7-11(9)15(21)23-16(22)12-8-4-2-6-10(12)14(19)20/h9-12H,1-8H2,(H,17,18)(H,19,20)/t9-,10+,11+,12-
InChIKey
BHUJRLVPGNPDNJ-IWDIQUIJSA-N
Compound name
cis-(1R,2S)-2-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

869
Patents

326.13657 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.143846 172.0
[M+Na]+ 349.125788 172.1
[M-H]- 325.129294 173.8
[M+NH4]+ 344.170393 183.2
[M+K]+ 365.099728 171.5
[M+H-H2O]+ 309.133830 165.3
[M+HCOO]- 371.134771 182.1
[M+CH3COO]- 385.150421 202.2
[M+Na-2H]- 347.111236 166.9
[M]+ 326.13602142 165.2
[M]- 326.13711858 165.2
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

patents stripe