CID 90658426

Schembl24925755

Structural Information

Molecular Formula
C28H28N4O3
SMILES
C[C@@H]1C(=O)N2[C@@H](C[C@@]3(C2N(C4=CC=CC=C43)C(=O)C)C(C)(C)C=C)C5=NC6=CC=CC=C6C(=O)N15
InChI
InChI=1S/C28H28N4O3/c1-6-27(4,5)28-15-22-23-29-20-13-9-7-11-18(20)25(35)30(23)16(2)24(34)32(22)26(28)31(17(3)33)21-14-10-8-12-19(21)28/h6-14,16,22,26H,1,15H2,2-5H3/t16-,22+,26?,28-/m1/s1
InChIKey
XTLQWSBGQKPGCF-DTCQQCFZSA-N
Compound name
(1S,12R,23R)-16-acetyl-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

17
Patents

468.21616 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.22344 222.1
[M+Na]+ 491.20538 231.9
[M-H]- 467.20888 225.2
[M+NH4]+ 486.24998 235.2
[M+K]+ 507.17932 223.7
[M+H-H2O]+ 451.21342 212.1
[M+HCOO]- 513.21436 228.1
[M+CH3COO]- 527.23001 228.6
[M+Na-2H]- 489.19083 220.0
[M]+ 468.21561 224.3
[M]- 468.21671 224.3
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.