CID 10602363

L-leucine, n-[[(1r,2s,3s)-2-[[(2s)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxycyclopentyl]acetyl]-, methyl ester

Structural Information

Molecular Formula
C28H43N3O7
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)C[C@H]1CC[C@@H]([C@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C28H43N3O7/c1-17(2)14-21(26(35)37-6)29-23(33)16-19-12-13-22(32)24(19)31-25(34)20(15-18-10-8-7-9-11-18)30-27(36)38-28(3,4)5/h7-11,17,19-22,24,32H,12-16H2,1-6H3,(H,29,33)(H,30,36)(H,31,34)/t19-,20+,21+,22+,24+/m1/s1
InChIKey
QXHPAEPXJNBXAL-BBUKYQEGSA-N
Compound name
methyl (2S)-2-[[2-[(1R,2S,3S)-3-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]cyclopentyl]acetyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.3101 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.31738 229.9
[M+Na]+ 556.29932 225.6
[M-H]- 532.30282 233.0
[M+NH4]+ 551.34392 234.5
[M+K]+ 572.27326 226.8
[M+H-H2O]+ 516.30736 221.9
[M+HCOO]- 578.30830 242.7
[M+CH3COO]- 592.32395 254.0
[M+Na-2H]- 554.28477 221.3
[M]+ 533.30955 230.5
[M]- 533.31065 230.5
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

No patent data available for this compound.