CID 42608313

Bacteriohopane-31,32,33,34,35-pentol

Structural Information

Molecular Formula
C35H62O5
SMILES
CC(C[C@@H]([C@H]([C@H]([C@@H](CO)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/C35H62O5/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/h21-30,36-40H,8-20H2,1-7H3/t21?,22?,23?,24-,25+,26?,27?,28?,29+,30-,32-,33-,34+,35+/m0/s1
InChIKey
ZOALVRIRNMRRSN-PAKWGGQBSA-N
Compound name
(2R,3S,4R,5S)-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]octane-1,2,3,4,5-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.4597 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.46698 244.2
[M+Na]+ 585.44892 242.0
[M-H]- 561.45242 238.8
[M+NH4]+ 580.49352 259.6
[M+K]+ 601.42286 237.2
[M+H-H2O]+ 545.45696 240.4
[M+HCOO]- 607.45790 232.1
[M+CH3COO]- 621.47355 250.5
[M+Na-2H]- 583.43437 235.0
[M]+ 562.45915 234.3
[M]- 562.46025 234.3
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.