CID 154573715

Chebi:156330

Structural Information

Molecular Formula
C25H42N2O3S
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CSC[C@@H](C(=O)NCC(=O)O)N)/C)/C)/C)C
InChI
InChI=1S/C25H42N2O3S/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-31-18-23(26)25(30)27-17-24(28)29/h9,11,13,15,23H,6-8,10,12,14,16-18,26H2,1-5H3,(H,27,30)(H,28,29)/b20-11+,21-13+,22-15+/t23-/m0/s1
InChIKey
TYCCRNJYZFFAOS-UAQSTNRTSA-N
Compound name
2-[[(2R)-2-amino-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.29163 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.29891 220.7
[M+Na]+ 473.28085 217.5
[M-H]- 449.28435 221.0
[M+NH4]+ 468.32545 227.3
[M+K]+ 489.25479 211.9
[M+H-H2O]+ 433.28889 212.6
[M+HCOO]- 495.28983 216.7
[M+CH3COO]- 509.30548 237.7
[M+Na-2H]- 471.26630 207.1
[M]+ 450.29108 217.8
[M]- 450.29218 217.8
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

No patent data available for this compound.