CID 155801663

Bacteriohopanetetrol from 'anacystis montana'

Structural Information

Molecular Formula
C42H75NO8
SMILES
C[C@H]1C[C@@]2(C3CCC4[C@]5(CC[C@@H](C5CC[C@]4([C@@]3(CCC2C(C1)(C)C)C)C)[C@H](C)CCC(C(C(CO[C@@H]6[C@@H]([C@H]([C@@H]([C@]6(CO)O)O)O)N)O)O)O)C)C
InChI
InChI=1S/C42H75NO8/c1-23-19-37(3,4)29-15-18-41(8)31(39(29,6)20-23)12-11-30-38(5)16-13-25(26(38)14-17-40(30,41)7)24(2)9-10-27(45)33(47)28(46)21-51-36-32(43)34(48)35(49)42(36,50)22-44/h23-36,44-50H,9-22,43H2,1-8H3/t23-,24-,25-,26?,27?,28?,29?,30?,31?,32-,33?,34-,35+,36-,38+,39+,40-,41-,42+/m1/s1
InChIKey
BROCRGCBAMKBLT-GHJREWIZSA-N
Compound name
(1S,2S,3R,4R,5R)-5-[(7R)-7-[(3R,5aR,5bR,10R,11aS,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.54926 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.55654 276.1
[M+Na]+ 744.53848 280.9
[M-H]- 720.54198 275.8
[M+NH4]+ 739.58308 278.0
[M+K]+ 760.51242 276.0
[M+H-H2O]+ 704.54652 260.6
[M+HCOO]- 766.54746 279.0
[M+CH3COO]- 780.56311 281.9
[M+Na-2H]- 742.52393 294.3
[M]+ 721.54871 286.5
[M]- 721.54981 286.5
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.