CID 52947057

Methylantcinate a

Structural Information

Molecular Formula
C30H44O4
SMILES
C[C@H]1[C@@H]2CCC3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)OC)C
InChI
InChI=1S/C30H44O4/c1-17(19(3)28(33)34-7)8-9-18(2)22-12-13-24-21-10-11-23-20(4)25(31)14-15-29(23,5)27(21)26(32)16-30(22,24)6/h18-20,22-24H,1,8-16H2,2-7H3/t18-,19?,20+,22-,23+,24+,29+,30-/m1/s1
InChIKey
JVQOVXPSHOWVQH-ZSGULCPNSA-N
Compound name
methyl (6R)-2-methyl-3-methylidene-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

15
Patents

468.32397 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.33125 217.3
[M+Na]+ 491.31319 223.0
[M+NH4]+ 486.35779 226.0
[M+K]+ 507.28713 215.5
[M-H]- 467.31669 217.3
[M+Na-2H]- 489.29864 215.3
[M]+ 468.32342 218.0
[M]- 468.32452 218.0
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