CID 11534242

Biotinoyl tripeptide-1

Structural Information

Molecular Formula
C24H38N8O6S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCC(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)N2
InChI
InChI=1S/C24H38N8O6S/c25-8-4-3-5-15(23(36)37)30-22(35)16(9-14-10-26-13-28-14)29-20(34)11-27-19(33)7-2-1-6-18-21-17(12-39-18)31-24(38)32-21/h10,13,15-18,21H,1-9,11-12,25H2,(H,26,28)(H,27,33)(H,29,34)(H,30,35)(H,36,37)(H2,31,32,38)/t15-,16-,17-,18-,21-/m0/s1
InChIKey
WCKVVODUWGBPQV-SOADLSRISA-N
Compound name
(2S)-2-[[(2S)-2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

189
Patents

566.2635 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.270776 219.7
[M+Na]+ 589.252718 214.1
[M-H]- 565.256224 216.4
[M+NH4]+ 584.297323 220.3
[M+K]+ 605.226658 212.7
[M+H-H2O]+ 549.260760 212.3
[M+HCOO]- 611.261701 223.1
[M+CH3COO]- 625.277351 251.5
[M+Na-2H]- 587.238166 234.7
[M]+ 566.26295142 215.7
[M]- 566.26404858 215.7
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

patents stripe