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
1
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]+ 569.332046 232.1
[M+Na]+ 591.313988 229.6
[M-H]- 567.317494 229.8
[M+NH4]+ 586.358593 238.6
[M+K]+ 607.287928 228.9
[M+H-H2O]+ 551.322030 228.5
[M+HCOO]- 613.322971 222.6
[M+CH3COO]- 627.338621 250.9
[M+Na-2H]- 589.299436 223.4
[M]+ 568.32422142 224.7
[M]- 568.32531858 224.7
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.