CID 461966

5-azanonane deriv.

Structural Information

Molecular Formula
C29H49N5O7
SMILES
CC(C)CCN(C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)OC)O)NC(=O)[C@H](C(C)C)NC(=O)OC
InChI
InChI=1S/C29H49N5O7/c1-18(2)14-15-34(33-27(37)25(20(5)6)32-29(39)41-8)17-23(35)22(16-21-12-10-9-11-13-21)30-26(36)24(19(3)4)31-28(38)40-7/h9-13,18-20,22-25,35H,14-17H2,1-8H3,(H,30,36)(H,31,38)(H,32,39)(H,33,37)/t22-,23-,24-,25-/m0/s1
InChIKey
GHHGVZYSDDFVCE-QORCZRPOSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-(3-methylbutyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

579.3632 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.37048 233.7
[M+Na]+ 602.35242 251.8
[M-H]- 578.35592 249.6
[M+NH4]+ 597.39702 249.3
[M+K]+ 618.32636 245.8
[M+H-H2O]+ 562.36046 237.8
[M+HCOO]- 624.36140 216.6
[M+CH3COO]- 638.37705 273.8
[M+Na-2H]- 600.33787 227.9
[M]+ 579.36265 224.4
[M]- 579.36375 224.4
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.