CID 134826956

Z-ile-glu(otbu)-ala-leu-cho

Structural Information

Molecular Formula
C33H50N4O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)C=O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C33H50N4O9/c1-9-21(4)28(37-32(44)45-19-23-13-11-10-12-14-23)31(43)35-24(15-16-27(40)46-33(6,7)8)30(42)34-22(5)29(41)36-25(17-20(2)3)26(39)18-38/h10-14,18,20-22,24-25,28H,9,15-17,19H2,1-8H3,(H,34,42)(H,35,43)(H,36,41)(H,37,44)/t21-,22-,24-,25-,28-/m0/s1
InChIKey
SOXGKUDXOMJAHZ-JFXRXQHUSA-N
Compound name
tert-butyl (4S)-5-[[(2S)-1-[[(3S)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

99
References

0
Patents

646.3578 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.36508 235.1
[M+Na]+ 669.34702 252.2
[M-H]- 645.35052 253.5
[M+NH4]+ 664.39162 255.5
[M+K]+ 685.32096 248.6
[M+H-H2O]+ 629.35506 238.7
[M+HCOO]- 691.35600 221.5
[M+CH3COO]- 705.37165 280.9
[M+Na-2H]- 667.33247 229.6
[M]+ 646.35725 230.9
[M]- 646.35835 230.9
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.