CID 171116471

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

Structural Information

Molecular Formula
C33H52N2O11
SMILES
C[C@H](CCC(=O)NCC(=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/C33H52N2O11/c1-16(4-7-24(38)34-14-25(39)40)19-5-6-20-26-21(9-11-33(19,20)3)32(2)10-8-18(37)12-17(32)13-22(26)45-30-27(35-31(43)44)29(42)28(41)23(15-36)46-30/h13,16,18-23,26-30,35-37,41-42H,4-12,14-15H2,1-3H3,(H,34,38)(H,39,40)(H,43,44)/t16-,18+,19-,20+,21+,22+,23-,26+,27-,28-,29-,30-,32+,33-/m1/s1
InChIKey
PLOWPLVWEYSBEV-LRYIRSLPSA-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]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.3571 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.36438 247.3
[M+Na]+ 675.34632 248.1
[M-H]- 651.34982 243.9
[M+NH4]+ 670.39092 247.9
[M+K]+ 691.32026 247.8
[M+H-H2O]+ 635.35436 233.2
[M+HCOO]- 697.35530 249.5
[M+CH3COO]- 711.37095 272.4
[M+Na-2H]- 673.33177 270.6
[M]+ 652.35655 257.7
[M]- 652.35765 257.7
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.