CID 42608321

Bacteriohopane-32,33, 34-triol-35-carbamate

Structural Information

Molecular Formula
C36H63NO5
SMILES
CC(CCC(C(C(COC(=O)N)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/C36H63NO5/c1-22(9-10-25(38)30(40)26(39)21-42-31(37)41)23-13-18-33(4)24(23)14-19-35(6)28(33)11-12-29-34(5)17-8-16-32(2,3)27(34)15-20-36(29,35)7/h22-30,38-40H,8-21H2,1-7H3,(H2,37,41)/t22?,23?,24?,25?,26?,27?,28?,29?,30?,33-,34-,35+,36+/m0/s1
InChIKey
IJJMTQSOTJFUOJ-VEJRBLLVSA-N
Compound name
[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]-2,3,4-trihydroxyoctyl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.47064 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.47792 247.2
[M+Na]+ 612.45986 244.7
[M-H]- 588.46336 243.3
[M+NH4]+ 607.50446 262.1
[M+K]+ 628.43380 240.7
[M+H-H2O]+ 572.46790 242.7
[M+HCOO]- 634.46884 238.2
[M+CH3COO]- 648.48449 260.5
[M+Na-2H]- 610.44531 238.5
[M]+ 589.47009 238.6
[M]- 589.47119 238.6
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.