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 223.8
[M+Na]+ 541.31356 227.7
[M-H]- 517.31706 221.1
[M+NH4]+ 536.35816 241.7
[M+K]+ 557.28750 223.2
[M+H-H2O]+ 501.32160 220.9
[M+HCOO]- 563.32254 217.3
[M+CH3COO]- 577.33819 242.5
[M+Na-2H]- 539.29901 220.2
[M]+ 518.32379 218.3
[M]- 518.32489 218.3
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.