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

literature stripe

Patent stripe

patents stripe