CID 11513054

Stigmasteryl-3-o-scleropyrate

Structural Information

Molecular Formula
C46H74O2
SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCCCCC#CCCC=C)C)C)C(C)C
InChI
InChI=1S/C46H74O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)36(5)24-25-37(9-2)35(3)4/h8,24-26,35-37,39-43H,1,9-11,14-23,27-34H2,2-7H3/b25-24+/t36-,37-,39+,40+,41-,42+,43+,45+,46-/m1/s1
InChIKey
QZSGEPQHRMOJIE-HMTZYBAGSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptadec-16-en-12-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

658.5689 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.57618 274.5
[M+Na]+ 681.55812 274.3
[M-H]- 657.56162 272.6
[M+NH4]+ 676.60272 282.1
[M+K]+ 697.53206 257.5
[M+H-H2O]+ 641.56616 261.1
[M+HCOO]- 703.56710 269.6
[M+CH3COO]- 717.58275 276.4
[M+Na-2H]- 679.54357 258.8
[M]+ 658.56835 267.4
[M]- 658.56945 267.4
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.