CID 21117640

Cryptogenin

Structural Information

Molecular Formula
C27H42O4
SMILES
C[C@H](CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO
InChI
InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,25+,26+,27+/m1/s1
InChIKey
GDKGOXUWEBGZBY-WQTURIIHSA-N
Compound name
(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

187
Patents

430.30832 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 210.1
[M+Na]+ 453.29754 211.3
[M-H]- 429.30104 210.2
[M+NH4]+ 448.34214 226.8
[M+K]+ 469.27148 205.9
[M+H-H2O]+ 413.30558 204.8
[M+HCOO]- 475.30652 212.5
[M+CH3COO]- 489.32217 230.4
[M+Na-2H]- 451.28299 203.4
[M]+ 430.30777 204.3
[M]- 430.30887 204.3
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