CID 42604057

Nebrosteroid l

Structural Information

Molecular Formula
C30H46O4
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C=O)OC(=O)C)C
InChI
InChI=1S/C30H46O4/c1-18(2)19(3)7-8-20(4)24-9-10-25-28-26(12-13-29(24,25)6)30(17-31)14-11-23(33)15-22(30)16-27(28)34-21(5)32/h16-18,20,23-28,33H,3,7-15H2,1-2,4-6H3/t20-,23+,24-,25+,26+,27+,28+,29-,30-/m1/s1
InChIKey
IBIAIUYXFVWVBU-VGBUTIAVSA-N
Compound name
[(3S,7R,8S,9S,10S,13R,14S,17R)-10-formyl-3-hydroxy-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.3396 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 220.6
[M+Na]+ 493.32882 221.0
[M-H]- 469.33232 221.5
[M+NH4]+ 488.37342 236.2
[M+K]+ 509.30276 215.8
[M+H-H2O]+ 453.33686 215.1
[M+HCOO]- 515.33780 222.7
[M+CH3COO]- 529.35345 240.8
[M+Na-2H]- 491.31427 211.9
[M]+ 470.33905 216.1
[M]- 470.34015 216.1
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.