CID 171119001

3alpha,23-o-isopropylidenyl-3alpha,23-dihydroxylup-20(29)-en-28-oic acid

Structural Information

Molecular Formula
C33H52O4
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]6[C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(COC(O6)(C)C)C)C)C(=O)O
InChI
InChI=1S/C33H52O4/c1-20(2)21-11-16-33(27(34)35)18-17-31(7)22(26(21)33)9-10-24-29(5)14-13-25-30(6,19-36-28(3,4)37-25)23(29)12-15-32(24,31)8/h21-26H,1,9-19H2,2-8H3,(H,34,35)/t21-,22+,23+,24+,25+,26+,29-,30-,31+,32+,33-/m0/s1
InChIKey
QSOINUFDMMDDSM-WFDXPPQNSA-N
Compound name
(1R,2R,5R,10R,11R,14R,15R,18S,21R,22R,23R)-2,7,7,10,14,15-hexamethyl-21-prop-1-en-2-yl-6,8-dioxahexacyclo[12.11.0.02,11.05,10.015,23.018,22]pentacosane-18-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

512.38654 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.39382 222.1
[M+Na]+ 535.37576 225.7
[M-H]- 511.37926 224.8
[M+NH4]+ 530.42036 242.1
[M+K]+ 551.34970 221.1
[M+H-H2O]+ 495.38380 212.2
[M+HCOO]- 557.38474 214.8
[M+CH3COO]- 571.40039 225.6
[M+Na-2H]- 533.36121 218.7
[M]+ 512.38599 214.6
[M]- 512.38709 214.6
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.