CID 73603982

(z,6r)-6-[(5r,8s,10s,12r,13r,14s,17r)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid

Structural Information

Molecular Formula
C30H46O4
SMILES
C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1([C@@H](C=C3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C
InChI
InChI=1S/C30H46O4/c1-18(9-8-10-19(2)26(33)34)20-13-16-29(6)21-11-12-23-27(3,4)24(31)14-15-28(23,5)22(21)17-25(32)30(20,29)7/h10,17-18,20-21,23,25,32H,8-9,11-16H2,1-7H3,(H,33,34)/b19-10-/t18-,20-,21-,23+,25-,28-,29+,30+/m1/s1
InChIKey
XIPFQFBCZWXQES-NBDUFKOESA-N
Compound name
(Z,6R)-6-[(5R,8S,10S,12R,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.3396 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 215.9
[M+Na]+ 493.32882 219.7
[M-H]- 469.33232 216.5
[M+NH4]+ 488.37342 235.4
[M+K]+ 509.30276 213.7
[M+H-H2O]+ 453.33686 211.9
[M+HCOO]- 515.33780 217.5
[M+CH3COO]- 529.35345 238.3
[M+Na-2H]- 491.31427 210.6
[M]+ 470.33905 212.1
[M]- 470.34015 212.1
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.