CID 189100

Marthasterone

Structural Information

Molecular Formula
C27H42O3
SMILES
C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
InChI
InChI=1S/C27H42O3/c1-16(2)12-19(29)13-17(3)21-6-7-22-20-15-25(30)24-14-18(28)8-10-27(24,5)23(20)9-11-26(21,22)4/h9,12,17-18,20-22,24-25,28,30H,6-8,10-11,13-15H2,1-5H3/t17-,18+,20+,21-,22+,24-,25+,26-,27-/m1/s1
InChIKey
JMTGPYQQNHOZAL-GNGILNPGSA-N
Compound name
(6R)-6-[(3S,5S,6S,8S,10S,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

414.3134 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.32068 207.6
[M+Na]+ 437.30262 209.2
[M-H]- 413.30612 208.0
[M+NH4]+ 432.34722 225.2
[M+K]+ 453.27656 203.0
[M+H-H2O]+ 397.31066 202.4
[M+HCOO]- 459.31160 210.0
[M+CH3COO]- 473.32725 227.6
[M+Na-2H]- 435.28807 200.6
[M]+ 414.31285 200.2
[M]- 414.31395 200.2
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

patents stripe