CID 10347618

Topostin b-553

Structural Information

Molecular Formula
C33H63NO5
SMILES
CCCCCCCCCCCCC[C@H](CC(=O)NCC(=O)O)OC(=O)CCCCCCCCCCCC(C)C
InChI
InChI=1S/C33H63NO5/c1-4-5-6-7-8-9-10-13-16-19-22-25-30(27-31(35)34-28-32(36)37)39-33(38)26-23-20-17-14-11-12-15-18-21-24-29(2)3/h29-30H,4-28H2,1-3H3,(H,34,35)(H,36,37)/t30-/m1/s1
InChIKey
HGZNYJPHHPDUFK-SSEXGKCCSA-N
Compound name
2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.47064 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.47792 250.0
[M+Na]+ 576.45986 257.5
[M-H]- 552.46336 242.8
[M+NH4]+ 571.50446 254.5
[M+K]+ 592.43380 257.6
[M+H-H2O]+ 536.46790 250.5
[M+HCOO]- 598.46884 246.8
[M+CH3COO]- 612.48449 258.7
[M+Na-2H]- 574.44531 235.9
[M]+ 553.47009 247.2
[M]- 553.47119 247.2
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.