CID 3086083

Tabilautide

Structural Information

Molecular Formula
C27H49N5O8
SMILES
CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](C(=O)N)N)C(=O)O)C(=O)O
InChI
InChI=1S/C27H49N5O8/c1-3-4-5-6-7-8-9-10-11-15-22(33)30-18(2)25(36)32-21(27(39)40)16-17-23(34)31-20(26(37)38)14-12-13-19(28)24(29)35/h18-21H,3-17,28H2,1-2H3,(H2,29,35)(H,30,33)(H,31,34)(H,32,36)(H,37,38)(H,39,40)/t18-,19-,20-,21+/m0/s1
InChIKey
TUNXCNXMSJZNPO-XSDIEEQYSA-N
Compound name
(2S,6S)-6,7-diamino-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

258
Patents

571.3581 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.36538 225.9
[M+Na]+ 594.34732 238.9
[M-H]- 570.35082 238.3
[M+NH4]+ 589.39192 232.8
[M+K]+ 610.32126 234.1
[M+H-H2O]+ 554.35536 224.3
[M+HCOO]- 616.35630 204.9
[M+CH3COO]- 630.37195 268.4
[M+Na-2H]- 592.33277 216.9
[M]+ 571.35755 212.1
[M]- 571.35865 212.1
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