CID 44423588

31-norcycloartanol

Structural Information

Molecular Formula
C29H50O
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)CCCC(C)C)C
InChI
InChI=1S/C29H50O/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/h19-25,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1
InChIKey
RXPPOAQPYLFCAS-WXPWFURYSA-N
Compound name
(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylheptan-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

2
References

14
Patents

414.38617 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.393446 205.4
[M+Na]+ 437.375388 208.5
[M-H]- 413.378894 209.1
[M+NH4]+ 432.419993 222.6
[M+K]+ 453.349328 204.1
[M+H-H2O]+ 397.383430 199.8
[M+HCOO]- 459.384371 206.5
[M+CH3COO]- 473.400021 210.8
[M+Na-2H]- 435.360836 200.8
[M]+ 414.38562142 202.7
[M]- 414.38671858 202.7
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.