CID 132574557

Schembl29527603

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

2
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

patents stripe