CID 171116472

Ba-delta5-3beta,7beta-diol,7betaglcnac,24t

Structural Information

Molecular Formula
C33H54N2O12S
SMILES
C[C@H](CCC(=O)NCCS(=O)(=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/C33H54N2O12S/c1-17(4-7-25(38)34-12-13-48(43,44)45)20-5-6-21-26-22(9-11-33(20,21)3)32(2)10-8-19(37)14-18(32)15-23(26)46-30-27(35-31(41)42)29(40)28(39)24(16-36)47-30/h15,17,19-24,26-30,35-37,39-40H,4-14,16H2,1-3H3,(H,34,38)(H,41,42)(H,43,44,45)/t17-,19+,20-,21+,22+,23+,24-,26+,27-,28-,29-,30-,32+,33-/m1/s1
InChIKey
ULCAZHDNEHZTEZ-IBFZVVAFSA-N
Compound name
2-[[(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]pentanoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.3397 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.34698 248.0
[M+Na]+ 725.32892 250.9
[M-H]- 701.33242 245.2
[M+NH4]+ 720.37352 249.4
[M+K]+ 741.30286 248.8
[M+H-H2O]+ 685.33696 234.9
[M+HCOO]- 747.33790 250.9
[M+CH3COO]- 761.35355 254.6
[M+Na-2H]- 723.31437 270.5
[M]+ 702.33915 260.4
[M]- 702.34025 260.4
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.