CID 171121157

Squamocin-v

Structural Information

Molecular Formula
C38H70O6
SMILES
CCCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O
InChI
InChI=1S/C38H70O6/c1-3-4-5-6-7-8-9-13-16-19-22-25-34(40)36-27-28-37(44-36)35(41)26-23-20-17-14-11-10-12-15-18-21-24-33(39)30-32-29-31(2)43-38(32)42/h29,31,33-37,39-41H,3-28,30H2,1-2H3/t31-,33+,34+,35+,36+,37+/m0/s1
InChIKey
JQPHDLRBUUEASB-SRNHZDMLSA-N
Compound name
(2S)-4-[(2R,15R)-2,15-dihydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytetradecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.5172 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.52448 273.3
[M+Na]+ 645.50642 266.3
[M-H]- 621.50992 272.2
[M+NH4]+ 640.55102 257.4
[M+K]+ 661.48036 261.9
[M+H-H2O]+ 605.51446 265.2
[M+HCOO]- 667.51540 278.4
[M+CH3COO]- 681.53105 263.1
[M+Na-2H]- 643.49187 257.3
[M]+ 622.51665 280.6
[M]- 622.51775 280.6
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.