CID 129901208

3-[(2r,3s,5s,9r,10s,13s,14s,17s)-7-hydroxy-3-isopropenyl-2,4,4,10,13,14-hexamethyl-17-[(1s)-3,4,5-trihydroxy-1,5-dimethyl-hexyl]-1,3,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoic acid

Structural Information

Molecular Formula
C37H62O6
SMILES
C[C@@H](CC(C(C(C)(C)O)O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=C(C[C@@H]4[C@@]3(C[C@@]([C@@H](C4(C)C)C(=C)C)(C)CCC(=O)O)C)O)C)C
InChI
InChI=1S/C37H62O6/c1-21(2)30-32(4,5)27-19-25(38)29-24(35(27,9)20-34(30,8)15-14-28(40)41)13-16-36(10)23(12-17-37(29,36)11)22(3)18-26(39)31(42)33(6,7)43/h22-24,26-27,30-31,38-39,42-43H,1,12-20H2,2-11H3,(H,40,41)/t22-,23-,24-,26?,27-,30+,31?,34+,35+,36-,37+/m0/s1
InChIKey
UGBVUFMJBWDOTM-CUGIPAAOSA-N
Compound name
3-[(2R,3S,5S,9R,10S,13S,14S,17S)-7-hydroxy-2,4,4,10,13,14-hexamethyl-3-prop-1-en-2-yl-17-[(2S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,3,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.45465 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.46193 242.6
[M+Na]+ 625.44387 243.2
[M-H]- 601.44737 238.0
[M+NH4]+ 620.48847 256.6
[M+K]+ 641.41781 240.0
[M+H-H2O]+ 585.45191 243.2
[M+HCOO]- 647.45285 234.0
[M+CH3COO]- 661.46850 260.6
[M+Na-2H]- 623.42932 236.4
[M]+ 602.45410 240.0
[M]- 602.45520 240.0
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.