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

65
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

literature stripe

Patent stripe

patents stripe