CID 171116470

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

Structural Information

Molecular Formula
C33H52N2O14S
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)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/C33H52N2O14S/c1-16(4-7-24(37)34-14-25(38)39)19-5-6-20-26-21(9-11-33(19,20)3)32(2)10-8-18(49-50(44,45)46)12-17(32)13-22(26)47-30-27(35-31(42)43)29(41)28(40)23(15-36)48-30/h13,16,18-23,26-30,35-36,40-41H,4-12,14-15H2,1-3H3,(H,34,37)(H,38,39)(H,42,43)(H,44,45,46)/t16-,18+,19-,20+,21+,22+,23-,26+,27-,28-,29-,30-,32+,33-/m1/s1
InChIKey
FEZITVCRUVCMGJ-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-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]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.3139 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.32118 250.0
[M+Na]+ 755.30312 252.0
[M-H]- 731.30662 248.1
[M+NH4]+ 750.34772 251.3
[M+K]+ 771.27706 249.7
[M+H-H2O]+ 715.31116 236.9
[M+HCOO]- 777.31210 252.8
[M+CH3COO]- 791.32775 256.4
[M+Na-2H]- 753.28857 272.9
[M]+ 732.31335 262.6
[M]- 732.31445 262.6
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.