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

1
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

patents stripe