CID 5279094

Boc-cha.psi.[ch(oh)ch2]gly-glu(ome)-nhch2ch2ch2-ph

Structural Information

Molecular Formula
C32H52N4O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(CNCC(=O)N[C@@H](CCC(=O)OC)C(=O)NCCCC2=CC=CC=C2)O
InChI
InChI=1S/C32H52N4O7/c1-32(2,3)43-31(41)36-26(20-24-14-9-6-10-15-24)27(37)21-33-22-28(38)35-25(17-18-29(39)42-4)30(40)34-19-11-16-23-12-7-5-8-13-23/h5,7-8,12-13,24-27,33,37H,6,9-11,14-22H2,1-4H3,(H,34,40)(H,35,38)(H,36,41)/t25-,26-,27?/m0/s1
InChIKey
XSTXKMNLEZRRFI-TXIPYEPDSA-N
Compound name
methyl (4S)-4-[[2-[[(3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetyl]amino]-5-oxo-5-(3-phenylpropylamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.3836 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.39088 245.0
[M+Na]+ 627.37282 235.6
[M-H]- 603.37632 245.5
[M+NH4]+ 622.41742 242.1
[M+K]+ 643.34676 236.7
[M+H-H2O]+ 587.38086 234.6
[M+HCOO]- 649.38180 234.2
[M+CH3COO]- 663.39745 268.8
[M+Na-2H]- 625.35827 237.9
[M]+ 604.38305 243.3
[M]- 604.38415 243.3
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.