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

0
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

No patent data available for this compound.