CID 44390959

Tyropeptin a-4

Structural Information

Molecular Formula
C31H41N3O6
SMILES
CC(C)[C@@H](C(=O)NC(CC1=CC=C(C=C1)O)C=O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CC3CCCCC3
InChI
InChI=1S/C31H41N3O6/c1-20(2)29(31(40)32-24(19-35)16-22-8-12-25(36)13-9-22)34-30(39)27(17-23-10-14-26(37)15-11-23)33-28(38)18-21-6-4-3-5-7-21/h8-15,19-21,24,27,29,36-37H,3-7,16-18H2,1-2H3,(H,32,40)(H,33,38)(H,34,39)/t24?,27-,29-/m0/s1
InChIKey
PBHZSZHBJWAKIL-TXJYOHDVSA-N
Compound name
(2S)-2-[[(2S)-2-[(2-cyclohexylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

63
Patents

551.29956 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.30684 232.2
[M+Na]+ 574.28878 225.9
[M-H]- 550.29228 235.7
[M+NH4]+ 569.33338 232.3
[M+K]+ 590.26272 224.5
[M+H-H2O]+ 534.29682 221.6
[M+HCOO]- 596.29776 242.7
[M+CH3COO]- 610.31341 257.3
[M+Na-2H]- 572.27423 223.7
[M]+ 551.29901 226.6
[M]- 551.30011 226.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe