CID 137323973

Cholest-5-en-3beta-yl (30-(hexadec-9z-enoyloxy)-triacont-21z-enoate)

Structural Information

Molecular Formula
C73H130O4
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C73H130O4/c1-7-8-9-10-11-12-13-29-32-35-38-41-44-50-70(74)76-60-46-43-40-37-34-31-28-26-24-22-20-18-16-14-15-17-19-21-23-25-27-30-33-36-39-42-45-51-71(75)77-65-56-58-72(5)64(61-65)52-53-66-68-55-54-67(63(4)49-47-48-62(2)3)73(68,6)59-57-69(66)72/h12-13,24,26,52,62-63,65-69H,7-11,14-23,25,27-51,53-61H2,1-6H3/b13-12-,26-24-/t63-,65+,66+,67-,68+,69+,72+,73-/m1/s1
InChIKey
IZWWUJWVRVNRHM-FLQBUFRGSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-30-[(Z)-hexadec-9-enoyl]oxytriacont-21-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1070.997 Da
Monoisotopic Mass

28.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1072.0043 345.4
[M+Na]+ 1093.9862 353.5
[M-H]- 1069.9897 327.9
[M+NH4]+ 1089.0308 352.9
[M+K]+ 1109.9602 361.4
[M+H-H2O]+ 1053.9943 348.3
[M+HCOO]- 1115.9952 353.6
[M+CH3COO]- 1130.0109 350.3
[M+Na-2H]- 1091.9717 321.9
[M]+ 1070.9965 346.8
[M]- 1070.9975 346.8
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.