CID 71596715

(e,5s,6s)-5-hydroxy-6-[(3s,10s,13r,14r,17r)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@H](C/C=C(\C)/C(=O)O)O
InChI
InChI=1S/C30H48O4/c1-18(26(33)34)8-10-23(31)19(2)20-12-16-30(7)22-9-11-24-27(3,4)25(32)14-15-28(24,5)21(22)13-17-29(20,30)6/h8,19-20,23-25,31-32H,9-17H2,1-7H3,(H,33,34)/b18-8+/t19-,20+,23-,24?,25-,28+,29+,30-/m0/s1
InChIKey
ZOAZKOJQEVTDKV-ROSCIQIVSA-N
Compound name
(E,5S,6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.35526 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.362536 219.5
[M+Na]+ 495.344478 221.6
[M-H]- 471.347984 218.4
[M+NH4]+ 490.389083 238.0
[M+K]+ 511.318418 216.0
[M+H-H2O]+ 455.352520 216.0
[M+HCOO]- 517.353461 218.5
[M+CH3COO]- 531.369111 236.5
[M+Na-2H]- 493.329926 213.1
[M]+ 472.35471142 213.8
[M]- 472.35580858 213.8
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.