CID 468567

Chembl304135

Structural Information

Molecular Formula
C30H49N3O4
SMILES
CC(C)(C)NC(=O)[C@H](CC1CCCCC1)N2CC[C@](C2)([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C30H49N3O4/c1-28(2,3)32-26(34)24(19-22-13-9-7-10-14-22)33-18-17-30(36,21-33)25(20-23-15-11-8-12-16-23)31-27(35)37-29(4,5)6/h8,11-12,15-16,22,24-25,36H,7,9-10,13-14,17-21H2,1-6H3,(H,31,35)(H,32,34)/t24-,25-,30-/m0/s1
InChIKey
ZYITZRKIODUJNW-QRQMUESOSA-N
Compound name
tert-butyl N-[(1S)-1-[(3S)-1-[(2S)-1-(tert-butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-hydroxypyrrolidin-3-yl]-2-phenylethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.3723 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.37958 226.8
[M+Na]+ 538.36152 222.0
[M-H]- 514.36502 230.6
[M+NH4]+ 533.40612 232.9
[M+K]+ 554.33546 220.4
[M+H-H2O]+ 498.36956 218.8
[M+HCOO]- 560.37050 234.1
[M+CH3COO]- 574.38615 245.8
[M+Na-2H]- 536.34697 222.5
[M]+ 515.37175 221.2
[M]- 515.37285 221.2
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.