CID 171118934

2r-methyl-bacteriohopanetetrol

Structural Information

Molecular Formula
C37H66O3
SMILES
C[C@H]1C[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C(C1)(C)C)C)C)C(C)CC[C@H]([C@@H](C)[C@H](CO)O)O)C)C
InChI
InChI=1S/C37H66O3/c1-23-20-33(4,5)30-16-19-37(9)32(35(30,7)21-23)13-12-31-34(6)17-14-26(27(34)15-18-36(31,37)8)24(2)10-11-28(39)25(3)29(40)22-38/h23-32,38-40H,10-22H2,1-9H3/t23-,24?,25-,26-,27+,28-,29+,30+,31-,32-,34+,35+,36-,37-/m1/s1
InChIKey
ALSMYYFPYFVSSK-DNMANSADSA-N
Compound name
(2R,3R,4R)-7-[(3R,3aS,5aR,5bR,7aS,10R,11aS,11bR,13aR,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]-3-methyloctane-1,2,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.5012 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.50848 244.1
[M+Na]+ 581.49042 243.1
[M-H]- 557.49392 241.3
[M+NH4]+ 576.53502 261.4
[M+K]+ 597.46436 236.7
[M+H-H2O]+ 541.49846 238.4
[M+HCOO]- 603.49940 234.9
[M+CH3COO]- 617.51505 255.6
[M+Na-2H]- 579.47587 233.9
[M]+ 558.50065 235.5
[M]- 558.50175 235.5
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.