CID 90659107

(1s,12r,23r)-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

Structural Information

Molecular Formula
C26H26N4O2
SMILES
C[C@@H]1C(=O)N2[C@@H](C[C@@]3(C2NC4=CC=CC=C43)C(C)(C)C=C)C5=NC6=CC=CC=C6C(=O)N15
InChI
InChI=1S/C26H26N4O2/c1-5-25(3,4)26-14-20-21-27-18-12-8-6-10-16(18)23(32)29(21)15(2)22(31)30(20)24(26)28-19-13-9-7-11-17(19)26/h5-13,15,20,24,28H,1,14H2,2-4H3/t15-,20+,24?,26-/m1/s1
InChIKey
DNOJISVGBFLJOQ-KEASDZFMSA-N
Compound name
(1S,12R,23R)-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
2
Annotation Hits

1
References

62
Patents

426.20557 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.21285 211.6
[M+Na]+ 449.19479 221.8
[M-H]- 425.19829 213.5
[M+NH4]+ 444.23939 225.9
[M+K]+ 465.16873 212.3
[M+H-H2O]+ 409.20283 201.5
[M+HCOO]- 471.20377 217.9
[M+CH3COO]- 485.21942 218.5
[M+Na-2H]- 447.18024 211.4
[M]+ 426.20502 211.3
[M]- 426.20612 211.3
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.