CID 12135211

[(1r,2r,3s,6s,7r,10s,12s,15s,16s,18s,20s,22r)-10,12-dihydroxy-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-13-en-22-yl] acetate

Structural Information

Molecular Formula
C29H44O7
SMILES
CC(=O)O[C@@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5C=C[C@]6(C[C@H](CC[C@@]6([C@H]5CC[C@@]4([C@H]3[C@]1(O2)C)C)C)O)O)C(C)(C)O
InChI
InChI=1S/C29H44O7/c1-16(30)34-22-15-29(24(2,3)32)35-21-13-20-18-8-12-28(33)14-17(31)7-11-26(28,5)19(18)9-10-25(20,4)23(21)27(22,6)36-29/h8,12,17-23,31-33H,7,9-11,13-15H2,1-6H3/t17-,18+,19-,20-,21-,22+,23-,25-,26+,27-,28+,29-/m0/s1
InChIKey
LIOOOIBKTVOKMO-KBIWYFCZSA-N
Compound name
[(1R,2R,3S,6S,7R,10S,12S,15S,16S,18S,20S,22R)-10,12-dihydroxy-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-13-en-22-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.30872 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.31600 219.4
[M+Na]+ 527.29794 224.2
[M-H]- 503.30144 219.9
[M+NH4]+ 522.34254 239.4
[M+K]+ 543.27188 220.9
[M+H-H2O]+ 487.30598 215.1
[M+HCOO]- 549.30692 213.5
[M+CH3COO]- 563.32257 223.9
[M+Na-2H]- 525.28339 221.4
[M]+ 504.30817 218.2
[M]- 504.30927 218.2
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.