CID 25232746

(3s,4s,5s,8s,9r,10r,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-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-4,5,8,15,16-pentol

Structural Information

Molecular Formula
C33H58O11
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@@]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)O)C)O)O)CO
InChI
InChI=1S/C33H58O11/c1-17(15-34)7-6-8-18(2)22-24(37)25(38)27-30(22,3)11-10-21-31(4)12-9-20(28(39)33(31,41)14-13-32(21,27)40)44-29-26(42-5)23(36)19(35)16-43-29/h17-29,34-41H,6-16H2,1-5H3/t17-,18+,19+,20-,21+,22-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33+/m0/s1
InChIKey
SFKLBZDYZMNXCK-FVIGSPGCSA-N
Compound name
(3S,4S,5S,8S,9R,10R,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-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,5,8,15,16-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.3979 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.40518 241.6
[M+Na]+ 653.38712 244.6
[M-H]- 629.39062 237.3
[M+NH4]+ 648.43172 242.0
[M+K]+ 669.36106 239.9
[M+H-H2O]+ 613.39516 229.3
[M+HCOO]- 675.39610 243.9
[M+CH3COO]- 689.41175 258.8
[M+Na-2H]- 651.37257 261.3
[M]+ 630.39735 244.2
[M]- 630.39845 244.2
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.