CID 5279525

(1r,3s,7s,10r,13s,14s,16r,18s,19s)-1-hydroxy-18-[(1r,2r)-1-hydroxy-1-[(2r)-4-methyl-5-oxo-2h-furan-2-yl]propan-2-yl]-9,9,19-trimethyl-4,8,15-trioxahexacyclo[11.8.0.03,7.03,10.014,16.014,19]henicosan-5-one

Structural Information

Molecular Formula
C29H40O8
SMILES
CC1=C[C@@H](OC1=O)[C@@H]([C@H](C)[C@@H]2C[C@@H]3[C@]4([C@]2(CC[C@@]5([C@@H]4CC[C@H]6[C@@]7(C5)[C@H](CC(=O)O7)OC6(C)C)O)C)O3)O
InChI
InChI=1S/C29H40O8/c1-14-10-17(34-24(14)32)23(31)15(2)16-11-21-29(36-21)19-7-6-18-25(3,4)35-20-12-22(30)37-28(18,20)13-27(19,33)9-8-26(16,29)5/h10,15-21,23,31,33H,6-9,11-13H2,1-5H3/t15-,16+,17-,18-,19+,20+,21-,23-,26+,27-,28+,29-/m1/s1
InChIKey
NOPJKUNZSJEAIR-QGBLICNISA-N
Compound name
(1R,3S,7S,10R,13S,14S,16R,18S,19S)-1-hydroxy-18-[(1R,2R)-1-hydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,19-trimethyl-4,8,15-trioxahexacyclo[11.8.0.03,7.03,10.014,16.014,19]henicosan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

516.27234 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.27962 196.9
[M+Na]+ 539.26156 203.0
[M-H]- 515.26506 208.1
[M+NH4]+ 534.30616 210.5
[M+K]+ 555.23550 202.0
[M+H-H2O]+ 499.26960 199.8
[M+HCOO]- 561.27054 195.0
[M+CH3COO]- 575.28619 204.1
[M+Na-2H]- 537.24701 194.3
[M]+ 516.27179 200.8
[M]- 516.27289 200.8
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.