CID 42608320

Bacteriohopane-32,33-diol-34,35-dicarbamate

Structural Information

Molecular Formula
C37H64N2O6
SMILES
CC(CCC(C(C(COC(=O)N)OC(=O)N)O)O)C1CC[C@]2(C1CC[C@@]3(C2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C
InChI
InChI=1S/C37H64N2O6/c1-22(9-10-25(40)30(41)26(45-32(39)43)21-44-31(38)42)23-13-18-34(4)24(23)14-19-36(6)28(34)11-12-29-35(5)17-8-16-33(2,3)27(35)15-20-37(29,36)7/h22-30,40-41H,8-21H2,1-7H3,(H2,38,42)(H2,39,43)/t22?,23?,24?,25?,26?,27?,28?,29?,30?,34-,35-,36+,37+/m0/s1
InChIKey
HPBSFWKYNVENKV-PSLYRYPCSA-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-carbamoyloxy-3,4-dihydroxyoctyl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.47644 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.48372 251.7
[M+Na]+ 655.46566 248.1
[M-H]- 631.46916 248.0
[M+NH4]+ 650.51026 264.7
[M+K]+ 671.43960 246.3
[M+H-H2O]+ 615.47370 248.1
[M+HCOO]- 677.47464 243.6
[M+CH3COO]- 691.49029 271.9
[M+Na-2H]- 653.45111 243.3
[M]+ 632.47589 244.1
[M]- 632.47699 244.1
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.