CID 171116467

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

Structural Information

Molecular Formula
C31H49NO10
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)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/C31H49NO10/c1-15(4-7-23(35)36)18-5-6-19-24-20(9-11-31(18,19)3)30(2)10-8-17(34)12-16(30)13-21(24)41-28-25(32-29(39)40)27(38)26(37)22(14-33)42-28/h13,15,17-22,24-28,32-34,37-38H,4-12,14H2,1-3H3,(H,35,36)(H,39,40)/t15-,17+,18-,19+,20+,21+,22-,24+,25-,26-,27-,28-,30+,31-/m1/s1
InChIKey
HJNSVXAXFSBNIA-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-3-hydroxy-10,13-dimethyl-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

595.33563 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.34291 236.4
[M+Na]+ 618.32485 233.5
[M-H]- 594.32835 234.3
[M+NH4]+ 613.36945 241.6
[M+K]+ 634.29879 233.2
[M+H-H2O]+ 578.33289 232.4
[M+HCOO]- 640.33383 229.1
[M+CH3COO]- 654.34948 258.4
[M+Na-2H]- 616.31030 259.4
[M]+ 595.33508 246.4
[M]- 595.33618 246.4
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.