CID 9574976

Betulin-3,28-dioxime

Structural Information

Molecular Formula
C30H48N2O2
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC/C(=N\O)/C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)/C=N/O
InChI
InChI=1S/C30H48N2O2/c1-19(2)20-10-15-30(18-31-33)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32-34)26(3,4)22(27)11-14-29(23,28)7/h18,20-23,25,33-34H,1,8-17H2,2-7H3/b31-18+,32-24+/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1
InChIKey
LCYUMJIXWCZITH-ZGSUXBTKSA-N
Compound name
(NE)-N-[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9
Patents

468.37158 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.37886 211.3
[M+Na]+ 491.36080 214.9
[M-H]- 467.36430 214.0
[M+NH4]+ 486.40540 233.8
[M+K]+ 507.33474 207.6
[M+H-H2O]+ 451.36884 203.3
[M+HCOO]- 513.36978 214.6
[M+CH3COO]- 527.38543 216.4
[M+Na-2H]- 489.34625 209.8
[M]+ 468.37103 202.6
[M]- 468.37213 202.6
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.