CID 482278

Chembl285920

Structural Information

Molecular Formula
C29H46N4O6
SMILES
C[C@H](C1=CC=CC=C1)NC(=O)N2C(CC2=O)OC[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C29H46N4O6/c1-18(2)15-21(31-25(35)24(28(4,5)6)32-27(37)39-29(7,8)9)17-38-23-16-22(34)33(23)26(36)30-19(3)20-13-11-10-12-14-20/h10-14,18-19,21,23-24H,15-17H2,1-9H3,(H,30,36)(H,31,35)(H,32,37)/t19-,21+,23?,24-/m1/s1
InChIKey
YHXLZLPAZVBADQ-FDTPFYMFSA-N
Compound name
tert-butyl N-[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-[4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidin-2-yl]oxypentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.34174 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.34902 247.5
[M+Na]+ 569.33096 241.4
[M-H]- 545.33446 249.8
[M+NH4]+ 564.37556 228.2
[M+K]+ 585.30490 246.8
[M+H-H2O]+ 529.33900 231.1
[M+HCOO]- 591.33994 219.5
[M+CH3COO]- 605.35559 261.6
[M+Na-2H]- 567.31641 238.9
[M]+ 546.34119 257.8
[M]- 546.34229 257.8
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.