CID 11606295

Acetyl tetrapeptide-9

Structural Information

Molecular Formula
C22H33N7O9
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)C
InChI
InChI=1S/C22H33N7O9/c1-10(2)18(21(36)28-15(22(37)38)6-12-8-24-9-25-12)29-20(35)14(7-17(32)33)27-19(34)13(26-11(3)30)4-5-16(23)31/h8-10,13-15,18H,4-7H2,1-3H3,(H2,23,31)(H,24,25)(H,26,30)(H,27,34)(H,28,36)(H,29,35)(H,32,33)(H,37,38)/t13-,14-,15-,18-/m0/s1
InChIKey
QNZANUZIBYJBIN-XSWJXKHESA-N
Compound name
(3S)-3-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

667
Patents

539.23395 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.24123 222.8
[M+Na]+ 562.22317 221.0
[M-H]- 538.22667 222.6
[M+NH4]+ 557.26777 223.9
[M+K]+ 578.19711 218.9
[M+H-H2O]+ 522.23121 202.1
[M+HCOO]- 584.23215 225.5
[M+CH3COO]- 598.24780 257.8
[M+Na-2H]- 560.20862 247.1
[M]+ 539.23340 252.6
[M]- 539.23450 252.6
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