CID 491603

(2s)-2-[[2-[[(3r)-3-[[(2s)-2-[[(2s)-2-cyclohexyl-2-(1,3-dioxoisoindolin-2-yl)acetyl]amino]-4-methyl-pentanoyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid

Structural Information

Molecular Formula
C38H47N5O9
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)N3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C38H47N5O9/c1-4-13-27(32(45)35(48)39-21-29(44)42-30(38(51)52)23-14-7-5-8-15-23)40-33(46)28(20-22(2)3)41-34(47)31(24-16-9-6-10-17-24)43-36(49)25-18-11-12-19-26(25)37(43)50/h5,7-8,11-12,14-15,18-19,22,24,27-28,30-31H,4,6,9-10,13,16-17,20-21H2,1-3H3,(H,39,48)(H,40,46)(H,41,47)(H,42,44)(H,51,52)/t27-,28+,30+,31+/m1/s1
InChIKey
ILBWWIWYWFROOD-AXXAOYNRSA-N
Compound name
(2S)-2-[[2-[[(3R)-3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)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

717.3374 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.34468 258.6
[M+Na]+ 740.32662 260.0
[M-H]- 716.33012 261.8
[M+NH4]+ 735.37122 261.5
[M+K]+ 756.30056 255.0
[M+H-H2O]+ 700.33466 236.3
[M+HCOO]- 762.33560 262.4
[M+CH3COO]- 776.35125 293.2
[M+Na-2H]- 738.31207 285.2
[M]+ 717.33685 294.0
[M]- 717.33795 294.0
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.