CID 491607

(2s)-2-[[2-[[(3r)-3-[[(2s)-2-[[(2s)-2-cyclopentyl-2-(isobutoxycarbonylamino)acetyl]amino]-4-methyl-pentanoyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid

Structural Information

Molecular Formula
C34H51N5O9
SMILES
CCC[C@H](C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCC2)NC(=O)OCC(C)C
InChI
InChI=1S/C34H51N5O9/c1-6-12-24(29(41)32(44)35-18-26(40)38-28(33(45)46)23-13-8-7-9-14-23)36-30(42)25(17-20(2)3)37-31(43)27(22-15-10-11-16-22)39-34(47)48-19-21(4)5/h7-9,13-14,20-22,24-25,27-28H,6,10-12,15-19H2,1-5H3,(H,35,44)(H,36,42)(H,37,43)(H,38,40)(H,39,47)(H,45,46)/t24-,25+,27+,28+/m1/s1
InChIKey
MMMDFQKNXXGZQY-KNZVSNRJSA-N
Compound name
(2S)-2-[[2-[[(3R)-3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.36865 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.37593 239.6
[M+Na]+ 696.35787 259.9
[M-H]- 672.36137 258.3
[M+NH4]+ 691.40247 257.0
[M+K]+ 712.33181 251.9
[M+H-H2O]+ 656.36591 244.6
[M+HCOO]- 718.36685 223.4
[M+CH3COO]- 732.38250 285.6
[M+Na-2H]- 694.34332 285.2
[M]+ 673.36810 230.5
[M]- 673.36920 230.5
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.