CID 5459007

Nsc603535

Structural Information

Molecular Formula
C24H28N2O4
SMILES
C/C=C\1/CN2[C@H]3C[C@H]1C4([C@@H]2C[C@@]5([C@@H]3N(C6=CC=CC=C65)C)C4OC(=O)C)C(=O)OC
InChI
InChI=1S/C24H28N2O4/c1-5-14-12-26-18-10-16(14)24(22(28)29-4)19(26)11-23(21(24)30-13(2)27)15-8-6-7-9-17(15)25(3)20(18)23/h5-9,16,18-21H,10-12H2,1-4H3/b14-5-/t16-,18+,19+,20-,21?,23-,24?/m1/s1
InChIKey
UBTOXVLVFCOIGT-YVOBZQLHSA-N
Compound name
methyl (1R,9S,10S,12R,13E,16S)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

408.2049 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.212176 191.3
[M+Na]+ 431.194118 194.7
[M-H]- 407.197624 188.8
[M+NH4]+ 426.238723 212.7
[M+K]+ 447.168058 189.1
[M+H-H2O]+ 391.202160 181.7
[M+HCOO]- 453.203101 191.7
[M+CH3COO]- 467.218751 197.0
[M+Na-2H]- 429.179566 191.7
[M]+ 408.20435142 195.2
[M]- 408.20544858 195.2
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.