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 239.3
[M+Na]+ 602.32342 250.4
[M-H]- 578.32692 244.3
[M+NH4]+ 597.36802 247.4
[M+K]+ 618.29736 249.1
[M+H-H2O]+ 562.33146 239.1
[M+HCOO]- 624.33240 221.9
[M+CH3COO]- 638.34805 261.6
[M+Na-2H]- 600.30887 228.9
[M]+ 579.33365 230.7
[M]- 579.33475 230.7
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.