CID 42608334

31-hydroxy-32,35-anhydrobacteriohopanetetrol

Structural Information

Molecular Formula
C35H60O4
SMILES
CC(CC(C1[C@H]([C@H](CO1)O)O)O)C2CC[C@]3(C2CC[C@@]4(C3CCC5[C@]4(CCC6[C@@]5(CCCC6(C)C)C)C)C)C
InChI
InChI=1S/C35H60O4/c1-21(19-24(36)30-29(38)25(37)20-39-30)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/h21-30,36-38H,8-20H2,1-7H3/t21?,22?,23?,24?,25-,26?,27?,28?,29-,30?,32-,33-,34+,35+/m0/s1
InChIKey
DLBNHZPSBNAXRQ-PFIQLKTGSA-N
Compound name
(3S,4S)-2-[3-[(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-hydroxybutyl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.44916 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.45644 238.0
[M+Na]+ 567.43838 238.8
[M-H]- 543.44188 240.0
[M+NH4]+ 562.48298 256.3
[M+K]+ 583.41232 232.5
[M+H-H2O]+ 527.44642 232.0
[M+HCOO]- 589.44736 230.3
[M+CH3COO]- 603.46301 239.9
[M+Na-2H]- 565.42383 228.4
[M]+ 544.44861 228.3
[M]- 544.44971 228.3
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.