CID 171990440

Spumigin 467

Structural Information

Molecular Formula
C25H31N3O6
SMILES
CC1CC(N(C1)C(=O)C(CCC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=C(C=C3)O)O)C(=O)N
InChI
InChI=1S/C25H31N3O6/c1-15-12-21(23(26)32)28(14-15)25(34)20(11-6-16-2-7-18(29)8-3-16)27-24(33)22(31)13-17-4-9-19(30)10-5-17/h2-5,7-10,15,20-22,29-31H,6,11-14H2,1H3,(H2,26,32)(H,27,33)
InChIKey
UPXROLYFCVXIKG-UHFFFAOYSA-N
Compound name
1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]-4-methylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.22128 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.22856 211.3
[M+Na]+ 492.21050 210.8
[M-H]- 468.21400 214.7
[M+NH4]+ 487.25510 215.8
[M+K]+ 508.18444 208.0
[M+H-H2O]+ 452.21854 202.2
[M+HCOO]- 514.21948 223.5
[M+CH3COO]- 528.23513 236.3
[M+Na-2H]- 490.19595 203.2
[M]+ 469.22073 207.2
[M]- 469.22183 207.2
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

No patent data available for this compound.