CID 25158704

Pestalamide a

Structural Information

Molecular Formula
C18H17NO6
SMILES
C[C@@H](CC(=O)NC(=O)C1=COC(=CC1=O)CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C18H17NO6/c1-11(18(23)24)7-16(21)19-17(22)14-10-25-13(9-15(14)20)8-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,23,24)(H,19,21,22)/t11-/m0/s1
InChIKey
JBQPQUZBAGHRDN-NSHDSACASA-N
Compound name
(2S)-4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

39
Patents

343.1056 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.11288 178.1
[M+Na]+ 366.09482 183.0
[M-H]- 342.09832 184.1
[M+NH4]+ 361.13942 188.3
[M+K]+ 382.06876 182.0
[M+H-H2O]+ 326.10286 169.6
[M+HCOO]- 388.10380 197.7
[M+CH3COO]- 402.11945 211.2
[M+Na-2H]- 364.08027 178.8
[M]+ 343.10505 180.6
[M]- 343.10615 180.6
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

No patent data available for this compound.