CID 171120192

Flavocristamide b

Structural Information

Molecular Formula
C34H69NO6S
SMILES
CC(C)CCCCCCCCCCC[C@@H](CC(=O)N[C@@H](CS(=O)(=O)O)[C@@H](CCCCCCCCCCCC(C)C)O)O
InChI
InChI=1S/C34H69NO6S/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(36)27-34(38)35-32(28-42(39,40)41)33(37)26-22-18-14-10-6-8-12-16-20-24-30(3)4/h29-33,36-37H,5-28H2,1-4H3,(H,35,38)(H,39,40,41)/t31-,32-,33+/m0/s1
InChIKey
IENDTBZONILTAG-XFCANUNOSA-N
Compound name
(2R,3R)-3-hydroxy-2-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]-15-methylhexadecane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.48456 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.49184 258.7
[M+Na]+ 642.47378 261.3
[M-H]- 618.47728 251.0
[M+NH4]+ 637.51838 261.1
[M+K]+ 658.44772 265.2
[M+H-H2O]+ 602.48182 255.1
[M+HCOO]- 664.48276 248.5
[M+CH3COO]- 678.49841 263.7
[M+Na-2H]- 640.45923 241.5
[M]+ 619.48401 256.3
[M]- 619.48511 256.3
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.