CID 171116469

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

Structural Information

Molecular Formula
C33H54N2O15S2
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)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/C33H54N2O15S2/c1-17(4-7-25(37)34-12-13-51(42,43)44)20-5-6-21-26-22(9-11-33(20,21)3)32(2)10-8-19(50-52(45,46)47)14-18(32)15-23(26)48-30-27(35-31(40)41)29(39)28(38)24(16-36)49-30/h15,17,19-24,26-30,35-36,38-39H,4-14,16H2,1-3H3,(H,34,37)(H,40,41)(H,42,43,44)(H,45,46,47)/t17-,19+,20-,21+,22+,23+,24-,26+,27-,28-,29-,30-,32+,33-/m1/s1
InChIKey
PRSOHJXJHIWCBU-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-10,13-dimethyl-3-sulfooxy-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

782.2966 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.30388 248.4
[M+Na]+ 805.28582 252.6
[M-H]- 781.28932 247.2
[M+NH4]+ 800.33042 250.6
[M+K]+ 821.25976 248.6
[M+H-H2O]+ 765.29386 236.7
[M+HCOO]- 827.29480 252.1
[M+CH3COO]- 841.31045 255.7
[M+Na-2H]- 803.27127 270.7
[M]+ 782.29605 262.9
[M]- 782.29715 262.9
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.