CID 42608316

Lmpr04000009

Structural Information

Molecular Formula
C35H63NO5
SMILES
CC(C1CC[C@]2(C1CC[C@@]3(C2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C)[C@H]([C@H]([C@H]([C@H]([C@H](CN)O)O)O)O)O
InChI
InChI=1S/C35H63NO5/c1-20(27(38)29(40)30(41)28(39)23(37)19-36)21-11-16-32(4)22(21)12-17-34(6)25(32)9-10-26-33(5)15-8-14-31(2,3)24(33)13-18-35(26,34)7/h20-30,37-41H,8-19,36H2,1-7H3/t20?,21?,22?,23-,24?,25?,26?,27+,28-,29+,30-,32-,33-,34+,35+/m0/s1
InChIKey
NSCULDDFRWOMLE-MBDNUQPFSA-N
Compound name
(2S,3S,4R,5R,6R)-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-2,3,4,5,6-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.47064 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.47792 244.7
[M+Na]+ 600.45986 241.6
[M-H]- 576.46336 238.5
[M+NH4]+ 595.50446 258.9
[M+K]+ 616.43380 238.1
[M+H-H2O]+ 560.46790 242.2
[M+HCOO]- 622.46884 232.2
[M+CH3COO]- 636.48449 256.5
[M+Na-2H]- 598.44531 235.1
[M]+ 577.47009 233.2
[M]- 577.47119 233.2
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.