CID 171121154

Squamocin-iii

Structural Information

Molecular Formula
C37H66O7
SMILES
CCCCCC(CCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O
InChI
InChI=1S/C37H66O7/c1-3-4-13-19-30(38)20-15-12-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-11-9-7-5-6-8-10-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30?,31+,32-,33+,34+,35+,36+/m0/s1
InChIKey
OSDWDMDHUGWQKW-SWWNTVRDSA-N
Compound name
(2S)-4-[(12R)-12-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,7-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-12-hydroxydodecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.48083 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.48811 268.3
[M+Na]+ 645.47005 261.3
[M-H]- 621.47355 271.7
[M+NH4]+ 640.51465 268.6
[M+K]+ 661.44399 259.2
[M+H-H2O]+ 605.47809 262.6
[M+HCOO]- 667.47903 272.2
[M+CH3COO]- 681.49468 260.8
[M+Na-2H]- 643.45550 251.5
[M]+ 622.48028 273.1
[M]- 622.48138 273.1
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.