CID 171120140

E-petromylidene b

Structural Information

Molecular Formula
C31H44O7S
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\C5=CC=CC=C5)/C(=O)C4)C)O)O)C
InChI
InChI=1S/C31H44O7S/c1-19(8-7-13-38-39(35,36)37)23-11-12-24-29-25(17-28(34)31(23,24)3)30(2)18-21(14-20-9-5-4-6-10-20)26(32)15-22(30)16-27(29)33/h4-6,9-10,14,19,22-25,27-29,33-34H,7-8,11-13,15-18H2,1-3H3,(H,35,36,37)/b21-14+/t19-,22-,23-,24+,25+,27-,28+,29+,30+,31-/m1/s1
InChIKey
ONEUIDDHJDKZIJ-OOJMVHTQSA-N
Compound name
[(4R)-4-[(2E,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-benzylidene-7,12-dihydroxy-10,13-dimethyl-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

560.28076 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.28804 231.1
[M+Na]+ 583.26998 231.9
[M-H]- 559.27348 232.1
[M+NH4]+ 578.31458 241.9
[M+K]+ 599.24392 226.9
[M+H-H2O]+ 543.27802 226.2
[M+HCOO]- 605.27896 227.2
[M+CH3COO]- 619.29461 246.5
[M+Na-2H]- 581.25543 228.6
[M]+ 560.28021 229.3
[M]- 560.28131 229.3
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.