CID 5459276

Nsc681466

Structural Information

Molecular Formula
C39H54O5
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CCC4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C(=O)/C=C/C6=CC(=C(C=C6)O)O)C)C(=O)O
InChI
InChI=1S/C39H54O5/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)27(33(25)39)10-13-32-36(5)17-15-26(35(3,4)31(36)16-18-38(32,37)7)28(40)11-8-24-9-12-29(41)30(42)22-24/h8-9,11-12,22,25-27,31-33,41-42H,1,10,13-21H2,2-7H3,(H,43,44)/b11-8+/t25-,26+,27+,31-,32?,33+,36-,37+,38+,39-/m0/s1
InChIKey
OPUNHZNTUGYRKF-XXRXEVJLSA-N
Compound name
(1R,3aS,5aR,5bR,7aS,9S,11aS,13aR,13bR)-9-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-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

0
References

0
Patents

602.3971 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.40438 246.7
[M+Na]+ 625.38632 248.6
[M-H]- 601.38982 248.0
[M+NH4]+ 620.43092 261.6
[M+K]+ 641.36026 241.2
[M+H-H2O]+ 585.39436 238.5
[M+HCOO]- 647.39530 240.1
[M+CH3COO]- 661.41095 261.1
[M+Na-2H]- 623.37177 238.5
[M]+ 602.39655 238.2
[M]- 602.39765 238.2
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.