CID 46186627

Schirubridilactone b

Structural Information

Molecular Formula
C29H34O10
SMILES
C/C(=C/[C@@H]1[C@@H]2[C@H]3[C@](CC[C@]45C[C@@]67[C@@H](CC=C4C(=O)[C@@]3(O1)O5)C(O[C@@H]6CC(=O)O7)(C)C)(C(=O)[C@]2(C)O)C)/C(=O)O
InChI
InChI=1S/C29H34O10/c1-13(22(32)33)10-15-19-20-25(4,23(34)26(19,5)35)8-9-27-12-28-16(24(2,3)37-17(28)11-18(30)38-28)7-6-14(27)21(31)29(20,36-15)39-27/h6,10,15-17,19-20,35H,7-9,11-12H2,1-5H3,(H,32,33)/b13-10-/t15-,16+,17-,19-,20+,25+,26-,27+,28-,29+/m1/s1
InChIKey
GBIGSKNEWMRPTE-HLVFYAQTSA-N
Compound name
(Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.2152 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.22248 215.3
[M+Na]+ 565.20442 224.4
[M-H]- 541.20792 225.2
[M+NH4]+ 560.24902 233.3
[M+K]+ 581.17836 213.2
[M+H-H2O]+ 525.21246 217.2
[M+HCOO]- 587.21340 216.4
[M+CH3COO]- 601.22905 221.1
[M+Na-2H]- 563.18987 212.8
[M]+ 542.21465 217.0
[M]- 542.21575 217.0
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.