CID 171120974

Petromylidene c

Structural Information

Molecular Formula
C26H42O7S
SMILES
C/C=C/1\C[C@]2([C@@H](C[C@H]([C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCCOS(=O)(=O)O)C)O)O)CC1=O)C
InChI
InChI=1S/C26H42O7S/c1-5-16-14-25(3)17(11-21(16)27)12-22(28)24-19-9-8-18(26(19,4)23(29)13-20(24)25)15(2)7-6-10-33-34(30,31)32/h5,15,17-20,22-24,28-29H,6-14H2,1-4H3,(H,30,31,32)/b16-5+/t15-,17-,18-,19+,20+,22-,23+,24+,25+,26-/m1/s1
InChIKey
VFJIRIIPPFTHQR-AOUFIDPNSA-N
Compound name
[(4R)-4-[(2E,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-ethylidene-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

498.26514 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.27242 214.7
[M+Na]+ 521.25436 216.5
[M-H]- 497.25786 212.8
[M+NH4]+ 516.29896 228.7
[M+K]+ 537.22830 212.1
[M+H-H2O]+ 481.26240 212.4
[M+HCOO]- 543.26334 211.0
[M+CH3COO]- 557.27899 235.8
[M+Na-2H]- 519.23981 212.7
[M]+ 498.26459 213.9
[M]- 498.26569 213.9
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.