CID 132529877

[(6r)-2-methyl-3-methylidene-6-[(3s,4s,5s,8r,9s,10s,11s,13r,14r,17r)-3,8,11-trihydroxy-4,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-4-yl] acetate

Structural Information

Molecular Formula
C31H52O5
SMILES
C[C@H]1[C@@H]2CC[C@]3([C@@H]4CC[C@@H]([C@]4(C[C@@H]([C@@H]3[C@]2(CC[C@@H]1O)C)O)C)[C@H](C)CC(C(=C)C(C)C)OC(=O)C)O
InChI
InChI=1S/C31H52O5/c1-17(2)19(4)26(36-21(6)32)15-18(3)22-9-10-27-30(22,8)16-25(34)28-29(7)13-12-24(33)20(5)23(29)11-14-31(27,28)35/h17-18,20,22-28,33-35H,4,9-16H2,1-3,5-8H3/t18-,20+,22-,23+,24+,25+,26?,27-,28-,29+,30-,31-/m1/s1
InChIKey
MMCKCEWSRQWJRC-MQZDQBNBSA-N
Compound name
[(6R)-2-methyl-3-methylidene-6-[(3S,4S,5S,8R,9S,10S,11S,13R,14R,17R)-3,8,11-trihydroxy-4,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.38147 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.38875 226.5
[M+Na]+ 527.37069 226.1
[M-H]- 503.37419 224.4
[M+NH4]+ 522.41529 241.5
[M+K]+ 543.34463 222.1
[M+H-H2O]+ 487.37873 223.6
[M+HCOO]- 549.37967 222.6
[M+CH3COO]- 563.39532 244.7
[M+Na-2H]- 525.35614 216.4
[M]+ 504.38092 220.3
[M]- 504.38202 220.3
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.