CID 15954572

Boc-ahdha-glu-nhch2ch2ch2ph

Structural Information

Molecular Formula
C28H45N3O7
SMILES
CC(C)(C)C[C@@H]([C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC1=CC=CC=C1)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C28H45N3O7/c1-27(2,3)18-21(31-26(37)38-28(4,5)6)22(32)17-23(33)30-20(14-15-24(34)35)25(36)29-16-10-13-19-11-8-7-9-12-19/h7-9,11-12,20-22,32H,10,13-18H2,1-6H3,(H,29,36)(H,30,33)(H,31,37)(H,34,35)/t20-,21-,22-/m0/s1
InChIKey
GYDXQSYRINXEPN-FKBYEOEOSA-N
Compound name
(4S)-4-[[(3S,4S)-3-hydroxy-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxo-5-(3-phenylpropylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.32574 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.33302 213.4
[M+Na]+ 558.31496 225.5
[M-H]- 534.31846 223.4
[M+NH4]+ 553.35956 222.1
[M+K]+ 574.28890 220.7
[M+H-H2O]+ 518.32300 211.4
[M+HCOO]- 580.32394 210.9
[M+CH3COO]- 594.33959 252.7
[M+Na-2H]- 556.30041 205.2
[M]+ 535.32519 208.7
[M]- 535.32629 208.7
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.