CID 3037114

Cephalosporin 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)O)OC(=O)C)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(41-20(5)35)29(37)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
YJJWILCYIMMPAS-VALXSNPUSA-N
Compound name
(2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-3,7-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
2
Annotation Hits

4
References

69
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

patents stripe