CID 171121071

Salvurmin a

Structural Information

Molecular Formula
C30H46O4
SMILES
C[C@H](CC(=O)O)[C@H](C)[C@H]1C(=C)CC[C@@]2(C1=CC=C3[C@]2(CCC4[C@@]3([C@@H](C[C@@H](C4(C)C)O)O)C)C)C
InChI
InChI=1S/C30H46O4/c1-17-11-13-28(6)20(26(17)19(3)18(2)15-25(33)34)9-10-22-29(28,7)14-12-21-27(4,5)23(31)16-24(32)30(21,22)8/h9-10,18-19,21,23-24,26,31-32H,1,11-16H2,2-8H3,(H,33,34)/t18-,19+,21?,23+,24-,26-,28-,29-,30+/m1/s1
InChIKey
HWEWOFGCTSDIKF-DHECDJERSA-N
Compound name
(3R,4S)-4-[(1S,4aR,4bS,8S,10R,10aS)-8,10-dihydroxy-4a,4b,7,7,10a-pentamethyl-2-methylidene-3,4,5,6,6a,8,9,10-octahydro-1H-chrysen-1-yl]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.3396 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 214.1
[M+Na]+ 493.32882 218.1
[M-H]- 469.33232 213.5
[M+NH4]+ 488.37342 231.2
[M+K]+ 509.30276 213.1
[M+H-H2O]+ 453.33686 208.9
[M+HCOO]- 515.33780 213.1
[M+CH3COO]- 529.35345 239.4
[M+Na-2H]- 491.31427 210.2
[M]+ 470.33905 209.2
[M]- 470.34015 209.2
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.