CID 12314446

Tumulosic acid

Structural Information

Molecular Formula
C31H50O4
SMILES
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O
InChI
InChI=1S/C31H50O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h18,20,23-26,32-33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,25+,26+,29-,30-,31+/m1/s1
InChIKey
XADJANKGURNTIA-YEXRKOARSA-N
Compound name
(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

325
Patents

486.3709 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.37818 221.3
[M+Na]+ 509.36012 223.6
[M-H]- 485.36362 220.2
[M+NH4]+ 504.40472 239.3
[M+K]+ 525.33406 218.1
[M+H-H2O]+ 469.36816 218.1
[M+HCOO]- 531.36910 219.8
[M+CH3COO]- 545.38475 241.3
[M+Na-2H]- 507.34557 214.1
[M]+ 486.37035 216.3
[M]- 486.37145 216.3
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

patents stripe