CID 170990725

2-deoxypolytolypin

Structural Information

Molecular Formula
C30H46O6
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[C@@H]([C@@]5(C)C(=O)O)O)O)C(=O)O)C)C)C
InChI
InChI=1S/C30H46O6/c1-16(2)17-7-9-20-26(17,3)13-14-27(4)18-8-10-21-29(6,24(33)34)22(31)15-23(32)30(21,25(35)36)19(18)11-12-28(20,27)5/h8,16-17,19-23,31-32H,7,9-15H2,1-6H3,(H,33,34)(H,35,36)/t17-,19+,20-,21+,22+,23-,26-,27-,28+,29+,30+/m1/s1
InChIKey
ZDWFZJWRVJRESV-ZWWQTBKFSA-N
Compound name
(3R,3aR,5aS,7aS,8S,9S,11R,11aS,11bS,13aS,13bR)-9,11-dihydroxy-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

0
References

0
Patents

502.32944 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.336716 221.8
[M+Na]+ 525.318658 225.6
[M-H]- 501.322164 220.2
[M+NH4]+ 520.363263 241.0
[M+K]+ 541.292598 220.5
[M+H-H2O]+ 485.326700 217.8
[M+HCOO]- 547.327641 216.8
[M+CH3COO]- 561.343291 240.4
[M+Na-2H]- 523.304106 218.1
[M]+ 502.32889142 215.8
[M]- 502.32998858 215.8
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.