CID 221592

Nsc6448

Structural Information

Molecular Formula
C30H37NO4
SMILES
CC(C)C1=CC23CCC4C(C2CC1C5C3C(=O)N(C5=O)C6=CC=CC=C6)(CCCC4(C)C(=O)O)C
InChI
InChI=1S/C30H37NO4/c1-17(2)20-16-30-14-11-21-28(3,12-8-13-29(21,4)27(34)35)22(30)15-19(20)23-24(30)26(33)31(25(23)32)18-9-6-5-7-10-18/h5-7,9-10,16-17,19,21-24H,8,11-15H2,1-4H3,(H,34,35)
InChIKey
XFIWQQAILDPLJC-UHFFFAOYSA-N
Compound name
5,9-dimethyl-14,16-dioxo-15-phenyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.27225 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.27953 210.9
[M+Na]+ 498.26147 213.0
[M-H]- 474.26497 211.7
[M+NH4]+ 493.30607 228.6
[M+K]+ 514.23541 206.7
[M+H-H2O]+ 458.26951 199.1
[M+HCOO]- 520.27045 208.2
[M+CH3COO]- 534.28610 214.8
[M+Na-2H]- 496.24692 209.1
[M]+ 475.27170 207.9
[M]- 475.27280 207.9
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.