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]+ 503.33672 221.8
[M+Na]+ 525.31866 225.6
[M-H]- 501.32216 220.2
[M+NH4]+ 520.36326 241.0
[M+K]+ 541.29260 220.5
[M+H-H2O]+ 485.32670 217.8
[M+HCOO]- 547.32764 216.8
[M+CH3COO]- 561.34329 240.4
[M+Na-2H]- 523.30411 218.1
[M]+ 502.32889 215.8
[M]- 502.32999 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.