CID 21599950

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

Structural Information

Molecular Formula
C31H52O2
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](C5(C)C)O)C)C
InChI
InChI=1S/C31H52O2/c1-21(10-9-15-26(2,3)33-8)22-13-16-29(7)24-12-11-23-27(4,5)25(32)14-17-30(23)20-31(24,30)19-18-28(22,29)6/h9,15,21-25,32H,10-14,16-20H2,1-8H3/b15-9+/t21-,22-,23+,24+,25+,28-,29+,30-,31+/m1/s1
InChIKey
IAGDVCDPQLXACO-OFRUULKSSA-N
Compound name
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[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

456.39673 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.40401 214.6
[M+Na]+ 479.38595 218.7
[M-H]- 455.38945 218.3
[M+NH4]+ 474.43055 232.0
[M+K]+ 495.35989 215.1
[M+H-H2O]+ 439.39399 210.3
[M+HCOO]- 501.39493 214.4
[M+CH3COO]- 515.41058 237.3
[M+Na-2H]- 477.37140 213.2
[M]+ 456.39618 214.5
[M]- 456.39728 214.5
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.