CID 101449382

Ergosta-7,22-diene-3beta-yl pentadecanoa

Structural Information

Molecular Formula
C43H74O2
SMILES
CCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H](C3=CC[C@H]2C1)CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C)C
InChI
InChI=1S/C43H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-41(44)45-36-27-29-42(6)35(31-36)23-24-37-39-26-25-38(43(39,7)30-28-40(37)42)34(5)22-21-33(4)32(2)3/h21-22,24,32-36,38-40H,8-20,23,25-31H2,1-7H3/b22-21+/t33-,34+,35-,36-,38+,39-,40-,42-,43+/m0/s1
InChIKey
KAAPPNYFWFPISZ-IGKGKXGSSA-N
Compound name
[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.5689 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.57618 273.3
[M+Na]+ 645.55812 267.2
[M-H]- 621.56162 272.0
[M+NH4]+ 640.60272 282.8
[M+K]+ 661.53206 259.0
[M+H-H2O]+ 605.56616 264.5
[M+HCOO]- 667.56710 271.5
[M+CH3COO]- 681.58275 273.8
[M+Na-2H]- 643.54357 257.6
[M]+ 622.56835 271.2
[M]- 622.56945 271.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.