CID 171119967

Craterol b

Structural Information

Molecular Formula
C30H48O
SMILES
C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4=C)O)C)C)\C(C)C
InChI
InChI=1S/C30H48O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,12,19-20,23-24,26-28,31H,5,9-11,13-18H2,1-4,6-7H3/b22-8-/t20-,23+,24-,26+,27+,28+,29-,30+/m1/s1
InChIKey
AUCIWPPLYCDGLT-VIAQXFFJSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4-methylidene-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.3705 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.37778 214.2
[M+Na]+ 447.35972 215.1
[M-H]- 423.36322 215.3
[M+NH4]+ 442.40432 232.1
[M+K]+ 463.33366 207.4
[M+H-H2O]+ 407.36776 208.0
[M+HCOO]- 469.36870 216.6
[M+CH3COO]- 483.38435 234.2
[M+Na-2H]- 445.34517 205.1
[M]+ 424.36995 206.3
[M]- 424.37105 206.3
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.