CID 126843482

Hca-24g

Structural Information

Molecular Formula
C30H48O11
SMILES
C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H]([C@@H]([C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C
InChI
InChI=1S/C30H48O11/c1-13(4-7-19(32)40-28-25(37)23(35)24(36)26(41-28)27(38)39)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)21(33)22(20)34/h13-18,20-26,28,31,33-37H,4-12H2,1-3H3,(H,38,39)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23+,24+,25-,26+,28-,29-,30-/m1/s1
InChIKey
XPBXRQXFXJGCIA-RAJUUOCTSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

584.31964 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.32692 234.3
[M+Na]+ 607.30886 232.0
[M-H]- 583.31236 231.1
[M+NH4]+ 602.35346 239.7
[M+K]+ 623.28280 232.0
[M+H-H2O]+ 567.31690 231.5
[M+HCOO]- 629.31784 223.5
[M+CH3COO]- 643.33349 253.0
[M+Na-2H]- 605.29431 254.7
[M]+ 584.31909 239.7
[M]- 584.32019 239.7
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.