CID 101514323

Schembl26642444

Structural Information

Molecular Formula
C33H52O10
SMILES
CC(C)CC[C@H]([C@@](C)([C@H]1CC=C2[C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)O)O
InChI
InChI=1S/C33H52O10/c1-16(2)6-9-26(37)33(5,41)25-8-7-18-17-12-21(35)20-13-23(42-30-29(40)28(39)27(38)24(15-34)43-30)22(36)14-32(20,4)19(17)10-11-31(18,25)3/h7,12,16,19-20,22-30,34,36-41H,6,8-11,13-15H2,1-5H3/t19-,20-,22-,23+,24+,25-,26+,27+,28-,29+,30+,31-,32+,33+/m0/s1
InChIKey
VGJBFMQFJIFARZ-POJUCENFSA-N
Compound name
(2S,3R,5R,9R,10R,13R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

608.356 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.36328 244.0
[M+Na]+ 631.34522 242.4
[M-H]- 607.34872 241.2
[M+NH4]+ 626.38982 248.7
[M+K]+ 647.31916 241.9
[M+H-H2O]+ 591.35326 240.7
[M+HCOO]- 653.35420 234.0
[M+CH3COO]- 667.36985 258.2
[M+Na-2H]- 629.33067 259.2
[M]+ 608.35545 239.9
[M]- 608.35655 239.9
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

patents stripe