CID 491628

(2s)-2-[[2-[[3-[[2-[[2-cyclohexyl-2-(isobutoxycarbonylamino)acetyl]amino]-4,5-dihydroxy-pentanoyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid

Structural Information

Molecular Formula
C34H51N5O11
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)C(CC(CO)O)NC(=O)C(C2CCCCC2)NC(=O)OCC(C)C
InChI
InChI=1S/C34H51N5O11/c1-4-11-24(29(43)32(46)35-17-26(42)38-28(33(47)48)22-14-9-6-10-15-22)36-30(44)25(16-23(41)18-40)37-31(45)27(21-12-7-5-8-13-21)39-34(49)50-19-20(2)3/h6,9-10,14-15,20-21,23-25,27-28,40-41H,4-5,7-8,11-13,16-19H2,1-3H3,(H,35,46)(H,36,44)(H,37,45)(H,38,42)(H,39,49)(H,47,48)/t23?,24?,25?,27?,28-/m0/s1
InChIKey
NAVGCFDHGBMXIG-DWQQMIMISA-N
Compound name
(2S)-2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4,5-dihydroxypentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.3585 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.36578 254.4
[M+Na]+ 728.34772 252.2
[M-H]- 704.35122 257.5
[M+NH4]+ 723.39232 256.2
[M+K]+ 744.32166 247.5
[M+H-H2O]+ 688.35576 232.3
[M+HCOO]- 750.35670 257.2
[M+CH3COO]- 764.37235 288.1
[M+Na-2H]- 726.33317 289.0
[M]+ 705.35795 287.1
[M]- 705.35905 287.1
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.