CID 49776576

Schembl12406051

Structural Information

Molecular Formula
C37H52ClN5O7
SMILES
CCC[C@@H](C(=O)C(=O)N1CC(C1)(C)O)NC(=O)[C@@H]2C[C@]3(CC(=NO3)C4=CC(=CC=C4)Cl)CN2C(=O)[C@H](C(C)(C)C)NC(=O)CC5CCCCC5
InChI
InChI=1S/C37H52ClN5O7/c1-6-11-26(30(45)33(47)42-20-36(5,49)21-42)39-32(46)28-19-37(18-27(41-50-37)24-14-10-15-25(38)17-24)22-43(28)34(48)31(35(2,3)4)40-29(44)16-23-12-8-7-9-13-23/h10,14-15,17,23,26,28,31,49H,6-9,11-13,16,18-22H2,1-5H3,(H,39,46)(H,40,44)/t26-,28-,31+,37+/m0/s1
InChIKey
VVFUVKSKBPMRKV-QOROBEEGSA-N
Compound name
(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(3-hydroxy-3-methylazetidin-1-yl)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

713.3555 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.36278 264.7
[M+Na]+ 736.34472 256.9
[M-H]- 712.34822 271.5
[M+NH4]+ 731.38932 256.7
[M+K]+ 752.31866 260.7
[M+H-H2O]+ 696.35276 252.1
[M+HCOO]- 758.35370 260.2
[M+CH3COO]- 772.36935 279.6
[M+Na-2H]- 734.33017 253.1
[M]+ 713.35495 270.9
[M]- 713.35605 270.9
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

patents stripe