CID 163160799

(1s,3r,6s,7r,8r,11s,12s,15r,16r)-7-(hydroxymethyl)-15-[(e,2r)-6-methoxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Structural Information

Molecular Formula
C31H52O3
SMILES
C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO)O)C)C
InChI
InChI=1S/C31H52O3/c1-21(9-8-14-26(2,3)34-7)22-12-15-29(6)24-11-10-23-27(4,20-32)25(33)13-16-30(23)19-31(24,30)18-17-28(22,29)5/h8,14,21-25,32-33H,9-13,15-20H2,1-7H3/b14-8+/t21-,22-,23+,24+,25+,27+,28-,29+,30-,31+/m1/s1
InChIKey
QXGIGAARCJGKRI-NCQGZYEDSA-N
Compound name
(1S,3R,6S,7R,8R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.39163 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.39891 217.8
[M+Na]+ 495.38085 221.4
[M-H]- 471.38435 220.1
[M+NH4]+ 490.42545 234.0
[M+K]+ 511.35479 217.7
[M+H-H2O]+ 455.38889 214.3
[M+HCOO]- 517.38983 216.3
[M+CH3COO]- 531.40548 237.2
[M+Na-2H]- 493.36630 216.8
[M]+ 472.39108 217.8
[M]- 472.39218 217.8
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.