CID 491636

Schembl13708063

Structural Information

Molecular Formula
C40H54ClN5O8
SMILES
CCCC(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)C(C)(C)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C40H54ClN5O8/c1-6-13-29(34(48)37(51)42-23-31(47)45-33(38(52)53)26-16-11-8-12-17-26)43-35(49)30(22-24(2)3)44-36(50)32(25-14-9-7-10-15-25)46-39(54)40(4,5)27-18-20-28(41)21-19-27/h8,11-12,16-21,24-25,29-30,32-33H,6-7,9-10,13-15,22-23H2,1-5H3,(H,42,51)(H,43,49)(H,44,50)(H,45,47)(H,46,54)(H,52,53)/t29?,30-,32-,33-/m0/s1
InChIKey
ROHFJXXTQDKMBB-OMVUIKPJSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-cyclohexylacetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

767.3661 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.37338 251.8
[M+Na]+ 790.35532 254.2
[M-H]- 766.35882 257.1
[M+NH4]+ 785.39992 255.7
[M+K]+ 806.32926 245.8
[M+H-H2O]+ 750.36336 229.4
[M+HCOO]- 812.36430 256.8
[M+CH3COO]- 826.37995 301.3
[M+Na-2H]- 788.34077 288.6
[M]+ 767.36555 292.4
[M]- 767.36665 292.4
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

patents stripe