CID 25111481

Tumonoic acid d

Structural Information

Molecular Formula
C16H29NO3
SMILES
CCCCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChI
InChI=1S/C16H29NO3/c1-3-4-5-6-7-8-10-13(2)15(18)17-12-9-11-14(17)16(19)20/h13-14H,3-12H2,1-2H3,(H,19,20)/t13-,14-/m0/s1
InChIKey
HSLFSTFEVGMTFF-KBPBESRZSA-N
Compound name
(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

283.21475 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.22203 174.3
[M+Na]+ 306.20397 176.8
[M-H]- 282.20747 173.5
[M+NH4]+ 301.24857 189.6
[M+K]+ 322.17791 174.6
[M+H-H2O]+ 266.21201 167.3
[M+HCOO]- 328.21295 189.6
[M+CH3COO]- 342.22860 200.5
[M+Na-2H]- 304.18942 169.7
[M]+ 283.21420 174.5
[M]- 283.21530 174.5
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