CID 171121152

Squamocin-i

Structural Information

Molecular Formula
C35H62O7
SMILES
CCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O
InChI
InChI=1S/C35H62O7/c1-3-4-5-6-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-7-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3/t26-,28+,29-,30+,31+,32+,33+,34+/m0/s1
InChIKey
XCBIXTFBNHKFKM-XDBACSEOSA-N
Compound name
(2S)-4-[(2R,12R)-2,12-dihydroxy-12-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxydecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.4495 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.45678 260.0
[M+Na]+ 617.43872 253.9
[M-H]- 593.44222 263.9
[M+NH4]+ 612.48332 261.5
[M+K]+ 633.41266 252.2
[M+H-H2O]+ 577.44676 254.7
[M+HCOO]- 639.44770 264.6
[M+CH3COO]- 653.46335 255.4
[M+Na-2H]- 615.42417 244.2
[M]+ 594.44895 264.2
[M]- 594.45005 264.2
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.