CID 171120631

N-(2-hydroxy-13-methyl-tetradecanoyl)-4-hydroxycapnine

Structural Information

Molecular Formula
C32H65NO7S
SMILES
CC(C)CCCCCCCCCCC(C(=O)N[C@@H](CS(=O)(=O)O)[C@@H](CC(CCCCCCCCCC(C)C)O)O)O
InChI
InChI=1S/C32H65NO7S/c1-26(2)20-16-12-8-5-6-11-15-19-23-30(35)32(37)33-29(25-41(38,39)40)31(36)24-28(34)22-18-14-10-7-9-13-17-21-27(3)4/h26-31,34-36H,5-25H2,1-4H3,(H,33,37)(H,38,39,40)/t28?,29-,30?,31+/m0/s1
InChIKey
HUKGASICJQZLFQ-WXJPMMMCSA-N
Compound name
(2R,3R)-3,5-dihydroxy-2-[(2-hydroxy-13-methyltetradecanoyl)amino]-15-methylhexadecane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.4482 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.45548 252.1
[M+Na]+ 630.43742 253.9
[M-H]- 606.44092 246.6
[M+NH4]+ 625.48202 254.4
[M+K]+ 646.41136 257.6
[M+H-H2O]+ 590.44546 248.1
[M+HCOO]- 652.44640 238.6
[M+CH3COO]- 666.46205 258.9
[M+Na-2H]- 628.42287 235.4
[M]+ 607.44765 248.9
[M]- 607.44875 248.9
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.