CID 25232745

(3s,4r,5r,8s,9r,10s,13r,14s,15r,16r,17r)-3-[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2r,6s)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol

Structural Information

Molecular Formula
C33H58O10
SMILES
C[C@@H](CCC[C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)OC)C)O)C)O)O)CO
InChI
InChI=1S/C33H58O10/c1-17(15-34)7-6-8-18(2)23-26(38)27(39)29-32(23,4)13-11-22-31(3)12-10-21(24(36)19(31)9-14-33(22,29)40)43-30-28(41-5)25(37)20(35)16-42-30/h17-30,34-40H,6-16H2,1-5H3/t17-,18+,19-,20+,21-,22+,23-,24+,25-,26+,27-,28+,29+,30-,31-,32+,33-/m0/s1
InChIKey
QBIRGSQUIWXGOQ-CFSMESNZSA-N
Compound name
(3S,4R,5R,8S,9R,10S,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.403 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.41028 246.7
[M+Na]+ 637.39222 244.4
[M-H]- 613.39572 243.0
[M+NH4]+ 632.43682 253.2
[M+K]+ 653.36616 243.6
[M+H-H2O]+ 597.40026 243.4
[M+HCOO]- 659.40120 235.2
[M+CH3COO]- 673.41685 258.2
[M+Na-2H]- 635.37767 262.2
[M]+ 614.40245 241.7
[M]- 614.40355 241.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.