CID 71596715

(e,5s,6s)-5-hydroxy-6-[(3s,10s,13r,14r,17r)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@H](C/C=C(\C)/C(=O)O)O
InChI
InChI=1S/C30H48O4/c1-18(26(33)34)8-10-23(31)19(2)20-12-16-30(7)22-9-11-24-27(3,4)25(32)14-15-28(24,5)21(22)13-17-29(20,30)6/h8,19-20,23-25,31-32H,9-17H2,1-7H3,(H,33,34)/b18-8+/t19-,20+,23-,24?,25-,28+,29+,30-/m0/s1
InChIKey
ZOAZKOJQEVTDKV-ROSCIQIVSA-N
Compound name
(E,5S,6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.35526 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 219.5
[M+Na]+ 495.34448 221.6
[M-H]- 471.34798 218.4
[M+NH4]+ 490.38908 238.0
[M+K]+ 511.31842 216.0
[M+H-H2O]+ 455.35252 216.0
[M+HCOO]- 517.35346 218.5
[M+CH3COO]- 531.36911 236.5
[M+Na-2H]- 493.32993 213.1
[M]+ 472.35471 213.8
[M]- 472.35581 213.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.