CID 491601

2-[[2-[[(3s)-3-[[2-[[2-cyclohexyl-2-(isobutoxycarbonylamino)acetyl]amino]-3-(1,3-dioxolan-2-yl)propanoyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid

Structural Information

Molecular Formula
C35H51N5O11
SMILES
CCC[C@@H](C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)O)NC(=O)C(CC2OCCO2)NC(=O)C(C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C35H51N5O11/c1-4-11-24(30(42)33(45)36-19-26(41)39-29(34(46)47)23-14-9-6-10-15-23)37-31(43)25(18-27-49-16-17-50-27)38-32(44)28(22-12-7-5-8-13-22)40-35(48)51-20-21(2)3/h6,9-10,14-15,21-22,24-25,27-29H,4-5,7-8,11-13,16-20H2,1-3H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t24-,25?,28?,29?/m0/s1
InChIKey
GVXMKPVUSCNMNM-KJWZKSEYSA-N
Compound name
2-[[2-[[(3S)-3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dioxolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

717.3585 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.36578 272.4
[M+Na]+ 740.34772 269.0
[M-H]- 716.35122 275.8
[M+NH4]+ 735.39232 274.2
[M+K]+ 756.32166 270.7
[M+H-H2O]+ 700.35576 253.1
[M+HCOO]- 762.35670 274.8
[M+CH3COO]- 776.37235 292.1
[M+Na-2H]- 738.33317 303.4
[M]+ 717.35795 304.0
[M]- 717.35905 304.0
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.