CID 11038270

Chebi:69125

Structural Information

Molecular Formula
C28H40O7
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]5[C@]6([C@@]4(C(=O)C[C@H]([C@@H]6O)O5)C)O)C)CO
InChI
InChI=1S/C28H40O7/c1-13-9-20(35-25(32)16(13)12-29)14(2)17-5-6-18-15-10-23-28(33)24(31)21(34-23)11-22(30)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29,31,33H,5-12H2,1-4H3/t14-,15-,17+,18-,19-,20+,21+,23-,24-,26+,27-,28-/m0/s1
InChIKey
YXNFYOIERQXPKC-UXAIKDGVSA-N
Compound name
(1S,3S,4S,7R,8S,11S,12R,15R,16S,17R)-16,17-dihydroxy-7-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadecan-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.2774 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.28468 214.0
[M+Na]+ 511.26662 217.9
[M-H]- 487.27012 216.7
[M+NH4]+ 506.31122 230.5
[M+K]+ 527.24056 214.2
[M+H-H2O]+ 471.27466 209.9
[M+HCOO]- 533.27560 210.4
[M+CH3COO]- 547.29125 219.0
[M+Na-2H]- 509.25207 209.8
[M]+ 488.27685 211.3
[M]- 488.27795 211.3
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

No patent data available for this compound.