CID 11620163

Acetyl tetrapeptide-5

Structural Information

Molecular Formula
C20H28N8O7
SMILES
CC(=O)NCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O
InChI
InChI=1S/C20H28N8O7/c1-11(30)23-3-2-17(31)26-14(4-12-6-21-9-24-12)18(32)28-16(8-29)19(33)27-15(20(34)35)5-13-7-22-10-25-13/h6-7,9-10,14-16,29H,2-5,8H2,1H3,(H,21,24)(H,22,25)(H,23,30)(H,26,31)(H,27,33)(H,28,32)(H,34,35)/t14-,15-,16-/m0/s1
InChIKey
ROTFCACGLKOUGI-JYJNAYRXSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

951
Patents

492.2081 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.21538 204.5
[M+Na]+ 515.19732 200.9
[M-H]- 491.20082 202.4
[M+NH4]+ 510.24192 204.4
[M+K]+ 531.17126 201.6
[M+H-H2O]+ 475.20536 193.9
[M+HCOO]- 537.20630 217.8
[M+CH3COO]- 551.22195 239.0
[M+Na-2H]- 513.18277 200.7
[M]+ 492.20755 201.6
[M]- 492.20865 201.6
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