CID 469500

Chembl33525

Structural Information

Molecular Formula
C31H49N5O4
SMILES
C1CCC(CC1)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCC#CC2=CC=C(C=C2)CN
InChI
InChI=1S/C31H49N5O4/c32-20-9-8-13-27(30(39)34-21-19-24-10-5-3-6-11-24)36-31(40)28(23-37)35-29(38)14-7-2-1-4-12-25-15-17-26(22-33)18-16-25/h15-18,24,27-28,37H,1-3,5-11,13-14,19-23,32-33H2,(H,34,39)(H,35,38)(H,36,40)/t27-,28-/m0/s1
InChIKey
PVKXIGITMNHTHC-NSOVKSMOSA-N
Compound name
N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-7-[4-(aminomethyl)phenyl]hept-6-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

555.3785 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.38578 240.7
[M+Na]+ 578.36772 236.0
[M-H]- 554.37122 238.6
[M+NH4]+ 573.41232 240.5
[M+K]+ 594.34166 231.2
[M+H-H2O]+ 538.37576 224.2
[M+HCOO]- 600.37670 248.5
[M+CH3COO]- 614.39235 262.6
[M+Na-2H]- 576.35317 230.6
[M]+ 555.37795 228.6
[M]- 555.37905 228.6
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.