CID 21626688

Schembl3417427

Structural Information

Molecular Formula
C33H54O10
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)[C@@H](CCC(C)(C)O)O
InChI
InChI=1S/C33H54O10/c1-17(23(35)9-10-30(2,3)40)19-8-13-33(41)21-15-24(36)22-14-18(6-11-31(22,4)20(21)7-12-32(19,33)5)42-29-28(39)27(38)26(37)25(16-34)43-29/h15,17-20,22-23,25-29,34-35,37-41H,6-14,16H2,1-5H3/t17-,18-,19+,20-,22-,23+,25+,26+,27-,28+,29+,31+,32+,33+/m0/s1
InChIKey
KIYBOATYEXVQQC-LJFUCLFESA-N
Compound name
(3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

610.3717 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.37898 244.1
[M+Na]+ 633.36092 242.3
[M-H]- 609.36442 240.7
[M+NH4]+ 628.40552 250.6
[M+K]+ 649.33486 241.9
[M+H-H2O]+ 593.36896 241.5
[M+HCOO]- 655.36990 232.8
[M+CH3COO]- 669.38555 256.6
[M+Na-2H]- 631.34637 258.3
[M]+ 610.37115 239.1
[M]- 610.37225 239.1
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