CID 484309

Chembl71646

Structural Information

Molecular Formula
C32H44N4O7
SMILES
CC(C)[C@H]1C(=O)NCCCOC2=CC=C(C[C@@H](C(=O)N1)NC(=O)[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)C=C2
InChI
InChI=1S/C32H44N4O7/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/h6-8,10-15,20,24-27,37H,9,16-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,41)(H,36,38)/t24-,25-,26-,27+/m0/s1
InChIKey
ZEVMAWZDVJKZCY-YIPNQBBMSA-N
Compound name
tert-butyl N-[(2S,3R)-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-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.321 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.32828 251.3
[M+Na]+ 619.31022 241.8
[M-H]- 595.31372 230.1
[M+NH4]+ 614.35482 248.9
[M+K]+ 635.28416 245.7
[M+H-H2O]+ 579.31826 251.8
[M+HCOO]- 641.31920 238.4
[M+CH3COO]- 655.33485 254.9
[M+Na-2H]- 617.29567 260.2
[M]+ 596.32045 249.3
[M]- 596.32155 249.3
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.