CID 72943

Nsc 369049

Structural Information

Molecular Formula
C30H46O6
SMILES
CC(=O)O[C@H]1C[C@]2([C@@]3(CC[C@@H]4[C@@]([C@H]3C[C@H]([C@@]2(C5C1=CO[C@H]5OC(=O)C)C)O)(CCCC4(C)C)C)C)C
InChI
InChI=1S/C30H46O6/c1-17(31)35-20-15-29(7)28(6)13-10-21-26(3,4)11-9-12-27(21,5)22(28)14-23(33)30(29,8)24-19(20)16-34-25(24)36-18(2)32/h16,20-25,33H,9-15H2,1-8H3/t20-,21-,22+,23+,24?,25-,27-,28+,29-,30+/m0/s1
InChIKey
GCGWIVLWDZJIGO-CFGFJSJZSA-N
Compound name
[(1S,4S,5aS,5bR,7aS,11aS,11bR,13R,13aR)-1-acetyloxy-13-hydroxy-5a,5b,8,8,11a,13a-hexamethyl-4,5,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.32944 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.33672 217.5
[M+Na]+ 525.31866 222.9
[M-H]- 501.32216 220.7
[M+NH4]+ 520.36326 237.6
[M+K]+ 541.29260 220.0
[M+H-H2O]+ 485.32670 211.3
[M+HCOO]- 547.32764 217.2
[M+CH3COO]- 561.34329 244.2
[M+Na-2H]- 523.30411 216.2
[M]+ 502.32889 217.0
[M]- 502.32999 217.0
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.