CID 15954577

Ipoc-achpa-glu-nhch2ch2ch2-ph

Structural Information

Molecular Formula
C29H45N3O7
SMILES
CC(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC2=CC=CC=C2)O
InChI
InChI=1S/C29H45N3O7/c1-20(2)39-29(38)32-24(18-22-12-7-4-8-13-22)25(33)19-26(34)31-23(15-16-27(35)36)28(37)30-17-9-14-21-10-5-3-6-11-21/h3,5-6,10-11,20,22-25,33H,4,7-9,12-19H2,1-2H3,(H,30,37)(H,31,34)(H,32,38)(H,35,36)/t23-,24-,25-/m0/s1
InChIKey
BLJHXHIQMSEFPL-SDHOMARFSA-N
Compound name
(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-(propan-2-yloxycarbonylamino)pentanoyl]amino]-5-oxo-5-(3-phenylpropylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.32574 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.33302 232.8
[M+Na]+ 570.31496 224.5
[M-H]- 546.31846 232.4
[M+NH4]+ 565.35956 233.1
[M+K]+ 586.28890 224.8
[M+H-H2O]+ 530.32300 222.8
[M+HCOO]- 592.32394 242.1
[M+CH3COO]- 606.33959 254.8
[M+Na-2H]- 568.30041 223.0
[M]+ 547.32519 229.0
[M]- 547.32629 229.0
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.