CID 132967550

Berkeleylactone b

Structural Information

Molecular Formula
C23H36O10S
SMILES
C[C@@H]1CCCCCCCCC[C@@H](C(=O)C[C@H](C(=O)O1)SC[C@H](C(=O)O)O)OC(=O)CCC(=O)O
InChI
InChI=1S/C23H36O10S/c1-15-9-7-5-3-2-4-6-8-10-18(33-21(28)12-11-20(26)27)16(24)13-19(23(31)32-15)34-14-17(25)22(29)30/h15,17-19,25H,2-14H2,1H3,(H,26,27)(H,29,30)/t15-,17-,18+,19-/m1/s1
InChIKey
YSXYCGBWEPKTNJ-OQIJWPOYSA-N
Compound name
4-[[(3R,6S,16R)-3-[(2S)-2-carboxy-2-hydroxyethyl]sulfanyl-16-methyl-2,5-dioxo-oxacyclohexadec-6-yl]oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

504.2029 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.21018 212.7
[M+Na]+ 527.19212 210.0
[M-H]- 503.19562 209.3
[M+NH4]+ 522.23672 212.4
[M+K]+ 543.16606 210.4
[M+H-H2O]+ 487.20016 210.5
[M+HCOO]- 549.20110 212.6
[M+CH3COO]- 563.21675 225.4
[M+Na-2H]- 525.17757 202.8
[M]+ 504.20235 208.1
[M]- 504.20345 208.1
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