CID 118728786

Isocephalosporin p1

Structural Information

Molecular Formula
C33H50O8
SMILES
C[C@@H]1[C@@H](CC[C@]2([C@H]1[C@H]([C@@H]([C@]3([C@H]2CC[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)C)OC(=O)C)O)C)O
InChI
InChI=1S/C33H50O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(37)29(41-20(5)35)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,18,22-25,27-29,36-37H,9,11-16H2,1-8H3,(H,38,39)/b26-21-/t18-,22+,23-,24+,25+,27-,28-,29+,31-,32+,33-/m1/s1
InChIKey
GDJVSKALKNUTRX-VALXSNPUSA-N
Compound name
(2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-7,16-diacetyloxy-3,6-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.3506 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.35788 233.5
[M+Na]+ 597.33982 234.1
[M-H]- 573.34332 231.6
[M+NH4]+ 592.38442 245.8
[M+K]+ 613.31376 231.2
[M+H-H2O]+ 557.34786 231.9
[M+HCOO]- 619.34880 229.9
[M+CH3COO]- 633.36445 256.4
[M+Na-2H]- 595.32527 224.1
[M]+ 574.35005 231.3
[M]- 574.35115 231.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.