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]+ 585.326916 234.0
[M+Na]+ 607.308858 231.5
[M-H]- 583.312364 230.7
[M+NH4]+ 602.353463 239.3
[M+K]+ 623.282798 231.6
[M+H-H2O]+ 567.316900 231.1
[M+HCOO]- 629.317841 223.1
[M+CH3COO]- 643.333491 253.6
[M+Na-2H]- 605.294306 254.8
[M]+ 584.31909142 239.9
[M]- 584.32018858 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.