CID 171116468

Ba-delta5-3beta,7beta-diol 3betas,7betaglcnac

Structural Information

Molecular Formula
C31H49NO13S
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=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)O)C
InChI
InChI=1S/C31H49NO13S/c1-15(4-7-23(34)35)18-5-6-19-24-20(9-11-31(18,19)3)30(2)10-8-17(45-46(40,41)42)12-16(30)13-21(24)43-28-25(32-29(38)39)27(37)26(36)22(14-33)44-28/h13,15,17-22,24-28,32-33,36-37H,4-12,14H2,1-3H3,(H,34,35)(H,38,39)(H,40,41,42)/t15-,17+,18-,19+,20+,21+,22-,24+,25-,26-,27-,28-,30+,31-/m1/s1
InChIKey
HPRJXLRPEFPBBO-SDRRQOEGSA-N
Compound name
(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-(carboxyamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.2925 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.29978 240.9
[M+Na]+ 698.28172 244.0
[M-H]- 674.28522 238.3
[M+NH4]+ 693.32632 242.2
[M+K]+ 714.25566 240.7
[M+H-H2O]+ 658.28976 228.4
[M+HCOO]- 720.29070 244.0
[M+CH3COO]- 734.30635 268.9
[M+Na-2H]- 696.26717 261.3
[M]+ 675.29195 251.2
[M]- 675.29305 251.2
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.