CID 15955298

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

Structural Information

Molecular Formula
C25H45N3O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@H]1CC[C@H]([C@@H]1O)CC(=O)N[C@@H](CC(C)C)C(=O)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C25H45N3O7/c1-9-15(4)20(28-24(33)35-25(5,6)7)22(31)27-17-11-10-16(21(17)30)13-19(29)26-18(12-14(2)3)23(32)34-8/h14-18,20-21,30H,9-13H2,1-8H3,(H,26,29)(H,27,31)(H,28,33)/t15-,16-,17-,18-,20-,21-/m0/s1
InChIKey
AYSXHZNISMKNJW-ZKHIMWLXSA-N
Compound name
methyl (2S)-2-[[2-[(1S,2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]cyclopentyl]acetyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.32574 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.33302 223.6
[M+Na]+ 522.31496 238.0
[M-H]- 498.31846 234.6
[M+NH4]+ 517.35956 235.2
[M+K]+ 538.28890 232.7
[M+H-H2O]+ 482.32300 216.9
[M+HCOO]- 544.32394 219.6
[M+CH3COO]- 558.33959 250.1
[M+Na-2H]- 520.30041 215.1
[M]+ 499.32519 218.5
[M]- 499.32629 218.5
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.