CID 161784

Abieslactone

Structural Information

Molecular Formula
C31H48O3
SMILES
CC1=C[C@H](OC1=O)C[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@@H]4C3=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC)C)C)C
InChI
InChI=1S/C31H48O3/c1-19(17-21-18-20(2)27(32)34-21)22-11-15-31(7)24-9-10-25-28(3,4)26(33-8)13-14-29(25,5)23(24)12-16-30(22,31)6/h9,18-19,21-23,25-26H,10-17H2,1-8H3/t19-,21-,22-,23-,25+,26-,29-,30-,31+/m1/s1
InChIKey
RHCAOVDBFCREAC-XOUPGTJXSA-N
Compound name
(2R)-2-[(2R)-2-[(3R,5R,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

468.36035 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.36763 216.0
[M+Na]+ 491.34957 221.6
[M-H]- 467.35307 223.6
[M+NH4]+ 486.39417 237.4
[M+K]+ 507.32351 216.2
[M+H-H2O]+ 451.35761 209.8
[M+HCOO]- 513.35855 221.7
[M+CH3COO]- 527.37420 223.3
[M+Na-2H]- 489.33502 210.3
[M]+ 468.35980 214.6
[M]- 468.36090 214.6
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