CID 177275

Polytolypin(2-)

Structural Information

Molecular Formula
C30H46O7
SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4([C@@H]([C@H]([C@@H]([C@@]5(C)C(=O)O)O)O)O)C(=O)O)C)C)C
InChI
InChI=1S/C30H46O7/c1-15(2)16-7-9-19-26(16,3)13-14-27(4)17-8-10-20-29(6,24(34)35)22(32)21(31)23(33)30(20,25(36)37)18(17)11-12-28(19,27)5/h8,15-16,18-23,31-33H,7,9-14H2,1-6H3,(H,34,35)(H,36,37)/t16-,18+,19-,20+,21+,22+,23-,26-,27-,28+,29+,30+/m1/s1
InChIKey
XQTYVRJXBNIGML-WCANRZOWSA-N
Compound name
(3R,3aR,5aS,7aS,8S,9R,10S,11S,11aS,11bS,13aS,13bR)-9,10,11-trihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.32434 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.33162 217.2
[M+Na]+ 541.31356 219.6
[M+NH4]+ 536.35816 228.0
[M+K]+ 557.28750 210.5
[M-H]- 517.31706 214.7
[M+Na-2H]- 539.29901 216.3
[M]+ 518.32379 217.0
[M]- 518.32489 217.0
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.