CID 129637

Succinic acid mono-3-guaiazulenamide

Structural Information

Molecular Formula
C19H23NO3
SMILES
CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)NC(=O)CCC(=O)O
InChI
InChI=1S/C19H23NO3/c1-11(2)14-6-5-12(3)19-15(10-14)13(4)9-16(19)20-17(21)7-8-18(22)23/h5-6,9-11H,7-8H2,1-4H3,(H,20,21)(H,22,23)
InChIKey
KIBVWPFAMGQHER-UHFFFAOYSA-N
Compound name
4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.1678 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.175076 173.2
[M+Na]+ 336.157018 178.9
[M-H]- 312.160524 178.5
[M+NH4]+ 331.201623 189.4
[M+K]+ 352.130958 180.3
[M+H-H2O]+ 296.165060 168.4
[M+HCOO]- 358.166001 193.4
[M+CH3COO]- 372.181651 212.0
[M+Na-2H]- 334.142466 171.6
[M]+ 313.16725142 174.3
[M]- 313.16834858 174.3
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

No patent data available for this compound.