CID 15954689

K-f-a-k

Structural Information

Molecular Formula
C24H40N6O5
SMILES
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C24H40N6O5/c1-16(21(31)29-19(24(34)35)12-6-8-14-26)28-23(33)20(15-17-9-3-2-4-10-17)30-22(32)18(27)11-5-7-13-25/h2-4,9-10,16,18-20H,5-8,11-15,25-27H2,1H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35)/t16-,18-,19-,20-/m0/s1
InChIKey
XOKWPEITVTYSLV-LEAZDLGRSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.30603 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.31331 221.9
[M+Na]+ 515.29525 216.0
[M-H]- 491.29875 220.1
[M+NH4]+ 510.33985 211.2
[M+K]+ 531.26919 216.7
[M+H-H2O]+ 475.30329 211.3
[M+HCOO]- 537.30423 197.3
[M+CH3COO]- 551.31988 256.7
[M+Na-2H]- 513.28070 212.4
[M]+ 492.30548 216.7
[M]- 492.30658 216.7
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.