CID 171120973

Petromylidene a

Structural Information

Molecular Formula
C29H48O7S
SMILES
C[C@H](CCCOS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(C/C(=C\CC(C)C)/C(=O)C4)C)O)O)C
InChI
InChI=1S/C29H48O7S/c1-17(2)8-9-19-16-28(4)20(13-24(19)30)14-25(31)27-22-11-10-21(29(22,5)26(32)15-23(27)28)18(3)7-6-12-36-37(33,34)35/h9,17-18,20-23,25-27,31-32H,6-8,10-16H2,1-5H3,(H,33,34,35)/b19-9+/t18-,20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1
InChIKey
BBYALPAQYMTBOW-YWOLIFCLSA-N
Compound name
[(4R)-4-[(2E,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-2-(3-methylbutylidene)-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.3121 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.31938 225.5
[M+Na]+ 563.30132 225.4
[M-H]- 539.30482 222.9
[M+NH4]+ 558.34592 237.6
[M+K]+ 579.27526 221.4
[M+H-H2O]+ 523.30936 223.3
[M+HCOO]- 585.31030 219.7
[M+CH3COO]- 599.32595 245.2
[M+Na-2H]- 561.28677 221.5
[M]+ 540.31155 225.0
[M]- 540.31265 225.0
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.