CID 131752415

(3s,4ar,7s,10ar,10bs,12as)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,6,6a,8,9,10,11,12-decahydro-1h-chrysene-3-carboxylic acid

Structural Information

Molecular Formula
C30H46O4
SMILES
CC(=C)C1CC[C@@]2(C([C@@]1(C)CCC(=O)O)CC=C3[C@]2(CC[C@@]4([C@H]3C[C@@](CC4)(C)C(=O)O)C)C)C
InChI
InChI=1S/C30H46O4/c1-19(2)20-10-13-30(7)23(28(20,5)12-11-24(31)32)9-8-21-22-18-27(4,25(33)34)15-14-26(22,3)16-17-29(21,30)6/h8,20,22-23H,1,9-18H2,2-7H3,(H,31,32)(H,33,34)/t20?,22-,23?,26+,27-,28-,29+,30+/m0/s1
InChIKey
ASOUKQDZWGOCBR-QCXAWYCZSA-N
Compound name
(3S,4aR,7S,10aR,10bS,12aS)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,6,6a,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.3396 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 213.6
[M+Na]+ 493.32882 216.8
[M-H]- 469.33232 213.5
[M+NH4]+ 488.37342 232.5
[M+K]+ 509.30276 212.1
[M+H-H2O]+ 453.33686 207.6
[M+HCOO]- 515.33780 213.0
[M+CH3COO]- 529.35345 238.2
[M+Na-2H]- 491.31427 211.3
[M]+ 470.33905 208.1
[M]- 470.34015 208.1
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.