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

175
Patents

566.2635 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.27078 219.7
[M+Na]+ 589.25272 214.1
[M-H]- 565.25622 216.4
[M+NH4]+ 584.29732 220.3
[M+K]+ 605.22666 212.7
[M+H-H2O]+ 549.26076 212.3
[M+HCOO]- 611.26170 223.1
[M+CH3COO]- 625.27735 251.5
[M+Na-2H]- 587.23817 234.7
[M]+ 566.26295 215.7
[M]- 566.26405 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