CID 163109168

(1s,2s,4s,6r,7s,8r,9s,12s,13r,16s)-6-[(1s)-1-hydroxy-2-methylpropyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol

Structural Information

Molecular Formula
C26H42O3
SMILES
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@H]1[C@H](C(C)C)O
InChI
InChI=1S/C26H42O3/c1-14(2)23(28)24-15(3)22-21(29-24)13-20-18-7-6-16-12-17(27)8-10-25(16,4)19(18)9-11-26(20,22)5/h6,14-15,17-24,27-28H,7-13H2,1-5H3/t15-,17-,18+,19-,20-,21-,22-,23-,24+,25-,26-/m0/s1
InChIKey
GXEGLKFHCXONNK-SAANOWOMSA-N
Compound name
(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(1S)-1-hydroxy-2-methylpropyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.3134 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.32068 204.6
[M+Na]+ 425.30262 207.5
[M-H]- 401.30612 207.1
[M+NH4]+ 420.34722 224.3
[M+K]+ 441.27656 202.0
[M+H-H2O]+ 385.31066 200.1
[M+HCOO]- 447.31160 205.9
[M+CH3COO]- 461.32725 210.6
[M+Na-2H]- 423.28807 197.7
[M]+ 402.31285 198.0
[M]- 402.31395 198.0
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.