CID 9915279

Ac-yvad-cmk

Structural Information

Molecular Formula
C24H33ClN4O8
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCl)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C
InChI
InChI=1S/C24H33ClN4O8/c1-12(2)21(24(37)26-13(3)22(35)28-17(10-20(33)34)19(32)11-25)29-23(36)18(27-14(4)30)9-15-5-7-16(31)8-6-15/h5-8,12-13,17-18,21,31H,9-11H2,1-4H3,(H,26,37)(H,27,30)(H,28,35)(H,29,36)(H,33,34)/t13-,17-,18-,21-/m0/s1
InChIKey
UOUBHJRCKHLGFB-DGJUNBOTSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

173
References

303
Patents

540.19867 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.20595 213.7
[M+Na]+ 563.18789 229.9
[M-H]- 539.19139 229.8
[M+NH4]+ 558.23249 226.5
[M+K]+ 579.16183 222.8
[M+H-H2O]+ 523.19593 217.2
[M+HCOO]- 585.19687 201.3
[M+CH3COO]- 599.21252 256.9
[M+Na-2H]- 561.17334 213.1
[M]+ 540.19812 206.4
[M]- 540.19922 206.4
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