CID 101277286

(2e)-2-[(3r,4s,5s,9r,10s,11r,13r,14s,16s)-16-acetyloxy-3,11-dihydroxy-4,10,14-trimethyl-1,2,3,4,5,6,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid

Structural Information

Molecular Formula
C30H44O6
SMILES
C[C@@H]1[C@@H](CC[C@]2([C@H]1CC=C3[C@@H]2[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(\CCC=C(C)C)/C(=O)O)OC(=O)C)C)O)C)O
InChI
InChI=1S/C30H44O6/c1-16(2)8-7-9-19(28(34)35)26-22-14-24(33)27-21(30(22,6)15-25(26)36-18(4)31)11-10-20-17(3)23(32)12-13-29(20,27)5/h8,11,17,20,22-25,27,32-33H,7,9-10,12-15H2,1-6H3,(H,34,35)/b26-19+/t17-,20-,22-,23+,24+,25-,27+,29-,30+/m0/s1
InChIKey
MJCQVEFLZCUFGO-FALQYRDKSA-N
Compound name
(2E)-2-[(3R,4S,5S,9R,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,10,14-trimethyl-1,2,3,4,5,6,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.31378 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.32106 222.7
[M+Na]+ 523.30300 224.0
[M-H]- 499.30650 221.6
[M+NH4]+ 518.34760 236.2
[M+K]+ 539.27694 219.0
[M+H-H2O]+ 483.31104 219.1
[M+HCOO]- 545.31198 222.2
[M+CH3COO]- 559.32763 242.2
[M+Na-2H]- 521.28845 213.6
[M]+ 500.31323 218.0
[M]- 500.31433 218.0
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.