CID 154573713

Chebi:156326

Structural Information

Molecular Formula
C30H49N3O6S
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)/C)/C)/C)C
InChI
InChI=1S/C30H49N3O6S/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-8-14-24(5)17-18-40-20-26(29(37)32-19-28(35)36)33-27(34)16-15-25(31)30(38)39/h9,11,13,17,25-26H,6-8,10,12,14-16,18-20,31H2,1-5H3,(H,32,37)(H,33,34)(H,35,36)(H,38,39)/b22-11+,23-13+,24-17+/t25-,26-/m0/s1
InChIKey
BAJIBEVLRWVBAZ-DPRMOSMCSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

579.3342 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.34148 246.4
[M+Na]+ 602.32342 259.6
[M+NH4]+ 597.36802 254.5
[M+K]+ 618.29736 254.9
[M-H]- 578.32692 254.0
[M+Na-2H]- 600.30887 254.0
[M]+ 579.33365 251.1
[M]- 579.33475 251.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.