CID 132574557

20-g-dm

Structural Information

Molecular Formula
C36H62O7
SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C
InChI
InChI=1S/C36H62O7/c1-21(2)10-9-16-36(8,43-31-30(41)29(40)28(39)24(20-37)42-31)23-13-18-34(6)22(23)11-12-26-33(5)17-15-27(38)32(3,4)25(33)14-19-35(26,34)7/h10,22-31,37-41H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,33+,34-,35-,36+/m1/s1
InChIKey
JQOUYGJYNQSCQP-UZTNOJNJSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

606.4495 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.45678 248.7
[M+Na]+ 629.43872 248.3
[M-H]- 605.44222 247.3
[M+NH4]+ 624.48332 259.2
[M+K]+ 645.41266 245.0
[M+H-H2O]+ 589.44676 245.1
[M+HCOO]- 651.44770 238.6
[M+CH3COO]- 665.46335 259.0
[M+Na-2H]- 627.42417 242.9
[M]+ 606.44895 242.7
[M]- 606.45005 242.7
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.