CID 6441018

Antibiotic x 14547a

Structural Information

Molecular Formula
C31H43NO4
SMILES
CC[C@H]1CC[C@@H]2[C@@H]1C=C[C@@H]([C@H]2C(=O)C3=CC=CN3)/C=C/C=C(\CC)/[C@H]4[C@H](CCC(O4)[C@@H](C)C(=O)O)C
InChI
InChI=1S/C31H43NO4/c1-5-21-13-16-25-24(21)15-14-23(28(25)29(33)26-11-8-18-32-26)10-7-9-22(6-2)30-19(3)12-17-27(36-30)20(4)31(34)35/h7-11,14-15,18-21,23-25,27-28,30,32H,5-6,12-13,16-17H2,1-4H3,(H,34,35)/b10-7+,22-9+/t19-,20+,21-,23-,24+,25+,27?,28+,30+/m0/s1
InChIKey
BAIPOTOKPGDCHA-DFPVWRGBSA-N
Compound name
(2R)-2-[(5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5R,7aS)-1-ethyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

195
Patents

493.3192 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.32648 225.7
[M+Na]+ 516.30842 230.9
[M+NH4]+ 511.35302 229.4
[M+K]+ 532.28236 229.9
[M-H]- 492.31192 228.1
[M+Na-2H]- 514.29387 222.9
[M]+ 493.31865 226.4
[M]- 493.31975 226.4
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