CID 171119037

3-o-beta-tridecanoyllupan-3-ol

Structural Information

Molecular Formula
C43H74O2
SMILES
CCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)C(=C)C)C
InChI
InChI=1S/C43H74O2/c1-10-11-12-13-14-15-16-17-18-19-20-37(44)45-36-25-27-41(7)34(39(36,4)5)24-28-43(9)35(41)22-21-33-38-32(31(2)3)23-26-40(38,6)29-30-42(33,43)8/h32-36,38H,2,10-30H2,1,3-9H3/t32-,33+,34-,35+,36-,38+,40+,41-,42+,43+/m0/s1
InChIKey
MLCZNHGMDXJPOM-YNGGLEFCSA-N
Compound name
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] tridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.5689 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.57618 260.6
[M+Na]+ 645.55812 259.1
[M-H]- 621.56162 260.4
[M+NH4]+ 640.60272 277.0
[M+K]+ 661.53206 250.2
[M+H-H2O]+ 605.56616 250.7
[M+HCOO]- 667.56710 255.9
[M+CH3COO]- 681.58275 272.1
[M+Na-2H]- 643.54357 249.6
[M]+ 622.56835 256.1
[M]- 622.56945 256.1
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.