CID 42608332

2-methyl-32,35-anhydrobacteriohopanetetrol

Structural Information

Molecular Formula
C36H62O3
SMILES
C[C@@H]1C[C@@]2(C3CCC4[C@]5(CCC(C5CC[C@]4([C@@]3(CCC2C(C1)(C)C)C)C)C(C)CCC6[C@H]([C@H](CO6)O)O)C)C
InChI
InChI=1S/C36H62O3/c1-22-19-32(3,4)28-15-18-36(8)30(34(28,6)20-22)12-11-29-33(5)16-13-24(25(33)14-17-35(29,36)7)23(2)9-10-27-31(38)26(37)21-39-27/h22-31,37-38H,9-21H2,1-8H3/t22-,23?,24?,25?,26-,27?,28?,29?,30?,31-,33-,34-,35+,36+/m0/s1
InChIKey
ZBRIHUCMKYGHKV-BEHWITHGSA-N
Compound name
(3S,4S)-2-[3-[(5aR,5bR,10S,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]butyl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.4699 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.47718 237.4
[M+Na]+ 565.45912 239.4
[M-H]- 541.46262 240.7
[M+NH4]+ 560.50372 256.7
[M+K]+ 581.43306 232.0
[M+H-H2O]+ 525.46716 230.2
[M+HCOO]- 587.46810 231.6
[M+CH3COO]- 601.48375 240.0
[M+Na-2H]- 563.44457 227.4
[M]+ 542.46935 228.7
[M]- 542.47045 228.7
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.