CID 6918506

Peloruside a

Structural Information

Molecular Formula
C27H48O11
SMILES
CC[C@H](CO)/C=C(/C)\[C@H]1C[C@@H](C[C@H](C([C@]2([C@H]([C@H](C[C@H](O2)C[C@@H]([C@H](C(=O)O1)O)OC)OC)O)O)(C)C)O)OC
InChI
InChI=1S/C27H48O11/c1-8-16(14-28)9-15(2)19-10-17(34-5)13-22(29)26(3,4)27(33)24(31)21(36-7)12-18(38-27)11-20(35-6)23(30)25(32)37-19/h9,16-24,28-31,33H,8,10-14H2,1-7H3/b15-9-/t16-,17-,18+,19+,20-,21-,22+,23+,24-,27+/m0/s1
InChIKey
NETARJWZTMGMRM-JRTPPQMASA-N
Compound name
(1S,3S,4R,7R,9R,11R,13S,14S,15S)-4,11,13,14-tetrahydroxy-7-[(Z,4S)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

78
References

824
Patents

548.31964 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.32692 221.7
[M+Na]+ 571.30886 223.7
[M+NH4]+ 566.35346 223.1
[M+K]+ 587.28280 221.2
[M-H]- 547.31236 219.0
[M+Na-2H]- 569.29431 216.0
[M]+ 548.31909 220.4
[M]- 548.32019 220.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe