CID 46182905

Schirubridilactone d

Structural Information

Molecular Formula
C29H34O10
SMILES
C[C@H]1[C@@H]2[C@@H]3[C@@H]([C@@H](C(=O)O3)C)O[C@@]45[C@@H]2[C@@](C1=O)(CC[C@]6(O4)C[C@@]78[C@@H](C[C@H]9[C@]6(C5=O)O9)C(O[C@@H]7CC(=O)O8)(C)C)C
InChI
InChI=1S/C29H34O10/c1-11-17-19-18(12(2)22(32)34-19)38-29-20(17)25(5,21(11)31)6-7-26(39-29)10-27-13(8-15-28(26,36-15)23(29)33)24(3,4)35-14(27)9-16(30)37-27/h11-15,17-20H,6-10H2,1-5H3/t11-,12-,13-,14+,15-,17+,18+,19+,20-,25-,26-,27+,28+,29-/m0/s1
InChIKey
AXIFZHIVFVUSLT-ZJWCPXNQSA-N
Compound name
(1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26S,27R,30S)-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.2152 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.22248 182.9
[M+Na]+ 565.20442 193.7
[M-H]- 541.20792 195.5
[M+NH4]+ 560.24902 196.8
[M+K]+ 581.17836 183.9
[M+H-H2O]+ 525.21246 186.0
[M+HCOO]- 587.21340 179.3
[M+CH3COO]- 601.22905 190.1
[M+Na-2H]- 563.18987 182.1
[M]+ 542.21465 188.8
[M]- 542.21575 188.8
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.