CID 54391000

Ns00076593

Structural Information

Molecular Formula
C27H46O
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(CC4=CCCC[C@]34C)O)C
InChI
InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28/h11,18-19,21-25,28H,6-10,12-17H2,1-5H3/t19-,21-,22+,23+,24?,25+,26+,27-/m1/s1
InChIKey
VGPZGKAKMKKHLR-LPNFPQGYSA-N
Compound name
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.35486 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.362136 205.4
[M+Na]+ 409.344078 206.4
[M-H]- 385.347584 206.7
[M+NH4]+ 404.388683 224.8
[M+K]+ 425.318018 199.8
[M+H-H2O]+ 369.352120 198.6
[M+HCOO]- 431.353061 209.6
[M+CH3COO]- 445.368711 225.3
[M+Na-2H]- 407.329526 199.3
[M]+ 386.35431142 198.1
[M]- 386.35540858 198.1
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.