CID 132053

137372-00-0

Structural Information

Molecular Formula
C25H37N5O8
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)C)O
InChI
InChI=1S/C25H37N5O8/c1-13(2)10-17(29-24(36)21(14(3)31)27-15(4)32)22(34)28-18(12-20(26)33)23(35)30-19(25(37)38)11-16-8-6-5-7-9-16/h5-9,13-14,17-19,21,31H,10-12H2,1-4H3,(H2,26,33)(H,27,32)(H,28,34)(H,29,36)(H,30,35)(H,37,38)/t14-,17+,18+,19+,21+/m1/s1
InChIKey
COBFYEGBXADZJP-WMJIZHEVSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

535.2642 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.27148 208.3
[M+Na]+ 558.25342 225.2
[M-H]- 534.25692 225.6
[M+NH4]+ 553.29802 219.6
[M+K]+ 574.22736 217.1
[M+H-H2O]+ 518.26146 210.3
[M+HCOO]- 580.26240 190.3
[M+CH3COO]- 594.27805 261.5
[M+Na-2H]- 556.23887 203.7
[M]+ 535.26365 195.9
[M]- 535.26475 195.9
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