CID 3080388

128056-09-7

Structural Information

Molecular Formula
C34H57N7O5
SMILES
CCCCCCCCCCCCCCCCCCN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N
InChI
InChI=1S/C34H57N7O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-41-30(42)23-27(39-34(41)46)32(44)38-28(22-26-24-36-25-37-26)33(45)40-21-18-19-29(40)31(35)43/h24-25,27-29H,2-23H2,1H3,(H2,35,43)(H,36,37)(H,38,44)(H,39,46)/t27-,28-,29-/m0/s1
InChIKey
NQVIRGRREQDZMX-AWCRTANDSA-N
Compound name
(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-octadecyl-2,6-dioxo-1,3-diazinane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.44214 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.44942 254.9
[M+Na]+ 666.43136 248.4
[M-H]- 642.43486 252.6
[M+NH4]+ 661.47596 249.5
[M+K]+ 682.40530 242.8
[M+H-H2O]+ 626.43940 242.7
[M+HCOO]- 688.44034 258.5
[M+CH3COO]- 702.45599 269.9
[M+Na-2H]- 664.41681 240.6
[M]+ 643.44159 252.1
[M]- 643.44269 252.1
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.