CID 489605

Chembl305759

Structural Information

Molecular Formula
C29H36N6O6
SMILES
C1CCNC(=O)CNC(=O)CNC(=O)C2=C(C=CC(=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C1)N)COC4=CC=CC=C4
InChI
InChI=1S/C29H36N6O6/c30-23-9-4-5-13-31-25(36)16-32-26(37)17-33-27(38)22-15-20(34-28(39)24-10-6-14-35(24)29(23)40)12-11-19(22)18-41-21-7-2-1-3-8-21/h1-3,7-8,11-12,15,23-24H,4-6,9-10,13-14,16-18,30H2,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t23-,24-/m0/s1
InChIKey
DARMIPFDISDYGY-ZEQRLZLVSA-N
Compound name
(4S,10S)-10-amino-24-(phenoxymethyl)-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-triene-3,9,16,19,22-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

564.26965 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.27693 228.8
[M+Na]+ 587.25887 229.2
[M-H]- 563.26237 223.9
[M+NH4]+ 582.30347 223.0
[M+K]+ 603.23281 222.5
[M+H-H2O]+ 547.26691 222.3
[M+HCOO]- 609.26785 226.3
[M+CH3COO]- 623.28350 227.8
[M+Na-2H]- 585.24432 221.8
[M]+ 564.26910 212.5
[M]- 564.27020 212.5
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.