CID 491626

Schembl13708046

Structural Information

Molecular Formula
C36H55N5O11S
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](C(C)(C)SCC(=O)OCC)NC(=O)OCC(C)C
InChI
InChI=1S/C36H55N5O11S/c1-9-14-24(29(44)32(46)37-18-26(42)40-28(34(48)49)23-15-12-11-13-16-23)38-31(45)25(17-21(3)4)39-33(47)30(41-35(50)52-19-22(5)6)36(7,8)53-20-27(43)51-10-2/h11-13,15-16,21-22,24-25,28,30H,9-10,14,17-20H2,1-8H3,(H,37,46)(H,38,45)(H,39,47)(H,40,42)(H,41,50)(H,48,49)/t24?,25-,28-,30+/m0/s1
InChIKey
CDSICZCPEVGRNK-MTHSFOSRSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]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

765.3619 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.36918 253.8
[M+Na]+ 788.35112 268.1
[M-H]- 764.35462 272.3
[M+NH4]+ 783.39572 273.8
[M+K]+ 804.32506 267.0
[M+H-H2O]+ 748.35916 255.7
[M+HCOO]- 810.36010 230.1
[M+CH3COO]- 824.37575 299.3
[M+Na-2H]- 786.33657 293.3
[M]+ 765.36135 249.8
[M]- 765.36245 249.8
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