CID 14524546

31-norcycloartenol

Structural Information

Molecular Formula
C29H48O
SMILES
C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CCC=C(C)C)C
InChI
InChI=1S/C29H48O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h8,20-25,30H,7,9-18H2,1-6H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1
InChIKey
XZEUYTKSAYNYPK-WXPWFURYSA-N
Compound name
(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

412.3705 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.377776 204.7
[M+Na]+ 435.359718 208.2
[M-H]- 411.363224 208.5
[M+NH4]+ 430.404323 222.0
[M+K]+ 451.333658 203.2
[M+H-H2O]+ 395.367760 199.2
[M+HCOO]- 457.368701 206.0
[M+CH3COO]- 471.384351 210.2
[M+Na-2H]- 433.345166 200.1
[M]+ 412.36995142 201.4
[M]- 412.37104858 201.4
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.