CID 157009888

31-norcycloartanol

Structural Information

Molecular Formula
C29H50O
SMILES
CC1[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-TUHQVYAESA-N
Compound name
(1S,3R,6S,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

0
References

0
Patents

414.38617 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.39345 205.4
[M+Na]+ 437.37539 208.5
[M-H]- 413.37889 209.1
[M+NH4]+ 432.41999 222.6
[M+K]+ 453.34933 204.1
[M+H-H2O]+ 397.38343 199.8
[M+HCOO]- 459.38437 206.5
[M+CH3COO]- 473.40002 210.8
[M+Na-2H]- 435.36084 200.8
[M]+ 414.38562 202.7
[M]- 414.38672 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.