CID 491618

(2s)-2-[[2-[[(3r)-3-[[(2s)-2-[[(2s)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-4-methyl-pentanoyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid

Structural Information

Molecular Formula
C37H57N5O8
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@](C)(C2CCCCC2)NC(=O)CC(C)(C)C
InChI
InChI=1S/C37H57N5O8/c1-8-15-26(31(45)33(47)38-22-29(44)41-30(34(48)49)24-16-11-9-12-17-24)39-32(46)27(20-23(2)3)40-35(50)37(7,25-18-13-10-14-19-25)42-28(43)21-36(4,5)6/h9,11-12,16-17,23,25-27,30H,8,10,13-15,18-22H2,1-7H3,(H,38,47)(H,39,46)(H,40,50)(H,41,44)(H,42,43)(H,48,49)/t26-,27+,30+,37+/m1/s1
InChIKey
YYQGHSCZTFWEPU-CBICGFDDSA-N
Compound name
(2S)-2-[[2-[[(3R)-3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)propanoyl]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

699.4207 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.42798 230.9
[M+Na]+ 722.40992 248.5
[M-H]- 698.41342 250.7
[M+NH4]+ 717.45452 247.1
[M+K]+ 738.38386 244.1
[M+H-H2O]+ 682.41796 231.3
[M+HCOO]- 744.41890 221.5
[M+CH3COO]- 758.43455 291.4
[M+Na-2H]- 720.39537 284.5
[M]+ 699.42015 224.1
[M]- 699.42125 224.1
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.