CID 134133475

Chembl3895916

Structural Information

Molecular Formula
C30H40O8
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@@]2(C[C@@H]([C@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)C)O)OC(=O)C)O)C
InChI
InChI=1S/C30H40O8/c1-15-12-21(37-25(33)16(15)2)17(3)28(34)14-24(36-18(4)31)30(35)20-13-23-29(38-23)10-7-8-22(32)27(29,6)19(20)9-11-26(28,30)5/h7-8,17,19-21,23-24,34-35H,9-14H2,1-6H3/t17-,19+,20-,21-,23-,24+,26-,27+,28-,29-,30-/m1/s1
InChIKey
LKNMQSNKHQTCFH-XPFZSAMVSA-N
Compound name
[(1S,2R,7S,9R,11R,12S,13S,15R,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

528.27234 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.27962 215.2
[M+Na]+ 551.26156 222.2
[M-H]- 527.26506 222.3
[M+NH4]+ 546.30616 226.8
[M+K]+ 567.23550 223.7
[M+H-H2O]+ 511.26960 211.8
[M+HCOO]- 573.27054 212.5
[M+CH3COO]- 587.28619 247.6
[M+Na-2H]- 549.24701 215.4
[M]+ 528.27179 220.5
[M]- 528.27289 220.5
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.