CID 53477755

(2s,3s,4s,5r)-6-[[(3r,5r,8r,9s,10s,12s,13r,14s)-17-[(2r)-4-carboxybutan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C30H48O10
SMILES
C[C@H](CCC(=O)O)C1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
InChI
InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17+,18?,19+,20+,21+,23+,24+,25-,26+,28?,29+,30-/m1/s1
InChIKey
NNEIBJNHWVDJBA-WJQHFXMBSA-N
Compound name
(2S,3S,4S,5R)-6-[[(3R,5R,8R,9S,10S,12S,13R,14S)-17-[(2R)-4-carboxybutan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

568.32477 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.33205 229.1
[M+Na]+ 591.31399 229.4
[M+NH4]+ 586.35859 233.6
[M+K]+ 607.28793 227.9
[M-H]- 567.31749 227.4
[M+Na-2H]- 589.29944 222.1
[M]+ 568.32422 227.9
[M]- 568.32532 227.9
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.