CID 469579

(11-aminoundecanoyl)-d-ser-d-lys isoamylamide, trifluoroacetate

Structural Information

Molecular Formula
C25H51N5O4
SMILES
CC(C)CCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)CCCCCCCCCCN
InChI
InChI=1S/C25H51N5O4/c1-20(2)15-18-28-24(33)21(13-10-12-17-27)30-25(34)22(19-31)29-23(32)14-9-7-5-3-4-6-8-11-16-26/h20-22,31H,3-19,26-27H2,1-2H3,(H,28,33)(H,29,32)(H,30,34)/t21-,22-/m1/s1
InChIKey
QJVNRLYXNNNSHE-FGZHOGPDSA-N
Compound name
11-amino-N-[(2R)-1-[[(2R)-6-amino-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]undecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

485.3941 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.40138 233.8
[M+Na]+ 508.38332 246.9
[M-H]- 484.38682 238.0
[M+NH4]+ 503.42792 233.2
[M+K]+ 524.35726 240.0
[M+H-H2O]+ 468.39136 230.4
[M+HCOO]- 530.39230 221.9
[M+CH3COO]- 544.40795 254.7
[M+Na-2H]- 506.36877 222.3
[M]+ 485.39355 219.3
[M]- 485.39465 219.3
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.