CID 25058103

Tumonoic acid f

Structural Information

Molecular Formula
C21H37NO5
SMILES
CCCCCCCCC(C)[C@@H]([C@H](C)C(=O)N1CCC[C@H]1C(=O)O)OC(=O)C
InChI
InChI=1S/C21H37NO5/c1-5-6-7-8-9-10-12-15(2)19(27-17(4)23)16(3)20(24)22-14-11-13-18(22)21(25)26/h15-16,18-19H,5-14H2,1-4H3,(H,25,26)/t15?,16-,18-,19-/m0/s1
InChIKey
PFYSYVJVRRSPAP-PVRLSMEHSA-N
Compound name
(2S)-1-[(2S,3S)-3-acetyloxy-2,4-dimethyldodecanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

383.26718 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.27446 199.6
[M+Na]+ 406.25640 199.4
[M-H]- 382.25990 198.3
[M+NH4]+ 401.30100 210.5
[M+K]+ 422.23034 198.4
[M+H-H2O]+ 366.26444 192.4
[M+HCOO]- 428.26538 210.9
[M+CH3COO]- 442.28103 220.6
[M+Na-2H]- 404.24185 189.6
[M]+ 383.26663 202.0
[M]- 383.26773 202.0
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