CID 52931488

23,24-dihydro-5alpha-calystanol

Structural Information

Molecular Formula
C29H50O
SMILES
C[C@@H]1[C@@H]([C@H]1C(C)C)C[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C
InChI
InChI=1S/C29H50O/c1-17(2)27-19(4)23(27)15-18(3)24-9-10-25-22-8-7-20-16-21(30)11-13-28(20,5)26(22)12-14-29(24,25)6/h17-27,30H,7-16H2,1-6H3/t18-,19-,20+,21+,22+,23+,24-,25+,26+,27+,28+,29-/m1/s1
InChIKey
YQSCMUYRADBXNP-OZXSPJJYSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-1-[(1S,2R,3S)-2-methyl-3-propan-2-ylcyclopropyl]propan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.38617 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.39345 204.9
[M+Na]+ 437.37539 207.5
[M-H]- 413.37889 209.6
[M+NH4]+ 432.41999 218.5
[M+K]+ 453.34933 201.7
[M+H-H2O]+ 397.38343 199.3
[M+HCOO]- 459.38437 206.5
[M+CH3COO]- 473.40002 210.2
[M+Na-2H]- 435.36084 196.8
[M]+ 414.38562 199.6
[M]- 414.38672 199.6
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.