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

240
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 239.1
[M+Na]+ 594.34732 253.5
[M+NH4]+ 589.39192 248.7
[M+K]+ 610.32126 250.5
[M-H]- 570.35082 252.4
[M+Na-2H]- 592.33277 248.7
[M]+ 571.35755 245.5
[M]- 571.35865 245.5
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