CID 21140781

Tryptoquivaline d

Structural Information

Molecular Formula
C28H28N4O7
SMILES
C[C@H]1C(=O)N2[C@@H](N1O)[C@]3(C[C@H](C(=O)O3)N4C(=O)C5=CC=CC=C5N=C4[C@H](C(C)C)OC(=O)C)C6=CC=CC=C62
InChI
InChI=1S/C28H28N4O7/c1-14(2)22(38-16(4)33)23-29-19-11-7-5-9-17(19)25(35)30(23)21-13-28(39-26(21)36)18-10-6-8-12-20(18)31-24(34)15(3)32(37)27(28)31/h5-12,14-15,21-22,27,37H,13H2,1-4H3/t15-,21+,22-,27-,28-/m0/s1
InChIKey
HHNRKSWQUGTUBV-PEYHEJLLSA-N
Compound name
[(1S)-1-[3-[(2S,3'R,3aS,4S)-3-hydroxy-2-methyl-1,2'-dioxospiro[2,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.1958 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.20308 224.1
[M+Na]+ 555.18502 231.8
[M-H]- 531.18852 231.8
[M+NH4]+ 550.22962 232.5
[M+K]+ 571.15896 229.0
[M+H-H2O]+ 515.19306 217.3
[M+HCOO]- 577.19400 231.2
[M+CH3COO]- 591.20965 230.8
[M+Na-2H]- 553.17047 216.0
[M]+ 532.19525 229.2
[M]- 532.19635 229.2
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.