CID 6479753

(1r,3as,5ar,5br,9s,11ar)-9-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Structural Information

Molecular Formula
C39H54O5
SMILES
CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C(=O)O
InChI
InChI=1S/C39H54O5/c1-24(2)27-16-21-39(34(42)43)23-22-37(6)28(33(27)39)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-25-8-11-26(40)12-9-25/h8-12,15,27-31,33,40H,1,13-14,16-23H2,2-7H3,(H,42,43)/b15-10+/t27-,28?,29?,30?,31-,33?,36-,37+,38+,39-/m0/s1
InChIKey
QYUWZMVAARIGMO-CDELGTAOSA-N
Compound name
(1R,3aS,5aR,5bR,9S,11aR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

602.3971 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.40438 247.8
[M+Na]+ 625.38632 249.2
[M-H]- 601.38982 250.0
[M+NH4]+ 620.43092 263.1
[M+K]+ 641.36026 242.3
[M+H-H2O]+ 585.39436 238.5
[M+HCOO]- 647.39530 242.7
[M+CH3COO]- 661.41095 260.8
[M+Na-2H]- 623.37177 240.1
[M]+ 602.39655 240.1
[M]- 602.39765 240.1
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.