CID 491606

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

Structural Information

Molecular Formula
C37H49N5O9
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](C2CCCCC2)NC(=O)C3=CC=CC=C3O
InChI
InChI=1S/C37H49N5O9/c1-4-13-26(32(45)36(49)38-21-29(44)41-31(37(50)51)24-16-9-6-10-17-24)39-34(47)27(20-22(2)3)40-35(48)30(23-14-7-5-8-15-23)42-33(46)25-18-11-12-19-28(25)43/h6,9-12,16-19,22-23,26-27,30-31,43H,4-5,7-8,13-15,20-21H2,1-3H3,(H,38,49)(H,39,47)(H,40,48)(H,41,44)(H,42,46)(H,50,51)/t26-,27+,30+,31+/m1/s1
InChIKey
LCOPRYHNFADGSQ-CRNNPVOZSA-N
Compound name
(2S)-2-[[2-[[(3R)-3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-hydroxybenzoyl)amino]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

707.353 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.36028 260.0
[M+Na]+ 730.34222 260.6
[M-H]- 706.34572 264.0
[M+NH4]+ 725.38682 263.0
[M+K]+ 746.31616 254.3
[M+H-H2O]+ 690.35026 237.1
[M+HCOO]- 752.35120 263.9
[M+CH3COO]- 766.36685 291.4
[M+Na-2H]- 728.32767 294.5
[M]+ 707.35245 298.5
[M]- 707.35355 298.5
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.