CID 154700091

Ns00117801

Structural Information

Molecular Formula
C30H48O11
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)C
InChI
InChI=1S/C30H48O11/c1-13(4-7-19(32)33)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)25(21(20)34)40-28-24(37)22(35)23(36)26(41-28)27(38)39/h13-18,20-26,28,31,34-37H,4-12H2,1-3H3,(H,32,33)(H,38,39)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23+,24-,25-,26+,28?,29-,30-/m1/s1
InChIKey
XVNRNIWARCALGY-AWCVKPOVSA-N
Compound name
(2S,3S,4S,5R)-6-[[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

584.31964 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.32692 234.0
[M+Na]+ 607.30886 231.5
[M-H]- 583.31236 230.7
[M+NH4]+ 602.35346 239.3
[M+K]+ 623.28280 231.6
[M+H-H2O]+ 567.31690 231.1
[M+HCOO]- 629.31784 223.1
[M+CH3COO]- 643.33349 253.6
[M+Na-2H]- 605.29431 254.8
[M]+ 584.31909 239.9
[M]- 584.32019 239.9
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.