CID 129908249

(3s,9r,10r,13r,14s,17r)-3-hydroxy-17-[(1r)-6-hydroxy-5-(hydroxymethyl)-1-methyl-hex-4-enyl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3(C2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C
InChI
InChI=1S/C30H48O4/c1-19(8-7-9-20(17-31)18-32)21-14-15-28(4)24-12-10-22-23(11-13-25(33)27(22,2)3)30(24,6)26(34)16-29(21,28)5/h9-10,19,21,23-25,31-33H,7-8,11-18H2,1-6H3/t19-,21-,23-,24?,25+,28+,29-,30+/m1/s1
InChIKey
HCTJHXVHIFNUJY-LDADDXOSSA-N
Compound name
(3S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.35526 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.362536 219.2
[M+Na]+ 495.344478 222.6
[M-H]- 471.347984 218.4
[M+NH4]+ 490.389083 238.0
[M+K]+ 511.318418 215.8
[M+H-H2O]+ 455.352520 214.9
[M+HCOO]- 517.353461 220.1
[M+CH3COO]- 531.369111 236.0
[M+Na-2H]- 493.329926 214.4
[M]+ 472.35471142 214.9
[M]- 472.35580858 214.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.