CID 42608314

Lmpr04000007

Structural Information

Molecular Formula
C35H63NO4
SMILES
CC(C[C@H]([C@H]([C@H]([C@H](CN)O)O)O)O)C1CC[C@]2(C1CC[C@@]3(C2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C
InChI
InChI=1S/C35H63NO4/c1-21(19-24(37)29(39)30(40)25(38)20-36)22-11-16-32(4)23(22)12-17-34(6)27(32)9-10-28-33(5)15-8-14-31(2,3)26(33)13-18-35(28,34)7/h21-30,37-40H,8-20,36H2,1-7H3/t21?,22?,23?,24-,25+,26?,27?,28?,29-,30+,32+,33+,34-,35-/m1/s1
InChIKey
DHHKTEPKISBNFR-SUSYFHNSSA-N
Compound name
(2S,3S,4R,5R)-7-[(5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-aminooctane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.4757 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.48298 242.6
[M+Na]+ 584.46492 240.2
[M-H]- 560.46842 237.8
[M+NH4]+ 579.50952 258.2
[M+K]+ 600.43886 235.4
[M+H-H2O]+ 544.47296 238.6
[M+HCOO]- 606.47390 232.3
[M+CH3COO]- 620.48955 255.1
[M+Na-2H]- 582.45037 233.4
[M]+ 561.47515 231.5
[M]- 561.47625 231.5
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.