CID 484315

Chembl430995

Structural Information

Molecular Formula
C32H42N4O7
SMILES
CC(C)[C@H]1C(=O)NCCCOC2=CC=C(C[C@@H](C(=O)N1)NC(=O)C(=O)C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)C=C2
InChI
InChI=1S/C32H42N4O7/c1-20(2)26-29(39)33-16-9-17-42-23-14-12-22(13-15-23)19-25(28(38)36-26)34-30(40)27(37)24(18-21-10-7-6-8-11-21)35-31(41)43-32(3,4)5/h6-8,10-15,20,24-26H,9,16-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,41)(H,36,38)/t24?,25-,26-/m0/s1
InChIKey
HJRINTUTOZYZMC-WIXBZOCESA-N
Compound name
tert-butyl N-[4-[[(8S,11S)-7,10-dioxo-8-propan-2-yl-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3,4-dioxo-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

594.30536 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.31264 249.7
[M+Na]+ 617.29458 240.8
[M-H]- 593.29808 229.7
[M+NH4]+ 612.33918 247.8
[M+K]+ 633.26852 244.5
[M+H-H2O]+ 577.30262 249.9
[M+HCOO]- 639.30356 238.3
[M+CH3COO]- 653.31921 255.9
[M+Na-2H]- 615.28003 252.9
[M]+ 594.30481 248.5
[M]- 594.30591 248.5
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.