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]+ 722.556536 276.1
[M+Na]+ 744.538478 280.9
[M-H]- 720.541984 275.8
[M+NH4]+ 739.583083 278.0
[M+K]+ 760.512418 276.0
[M+H-H2O]+ 704.546520 260.6
[M+HCOO]- 766.547461 279.0
[M+CH3COO]- 780.563111 281.9
[M+Na-2H]- 742.523926 294.3
[M]+ 721.54871142 286.5
[M]- 721.54980858 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.