PubChemLite - Antibiotic x 14547 (C31H43NO4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	494.32648	228.8
[M+Na]+	516.30842	227.3
[M-H]-	492.31192	233.5
[M+NH4]+	511.35302	235.5
[M+K]+	532.28236	221.7
[M+H-H2O]+	476.31646	221.6
[M+HCOO]-	538.31740	233.4
[M+CH3COO]-	552.33305	240.0
[M+Na-2H]-	514.29387	214.3
[M]+	493.31865	222.6
[M]-	493.31975	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.32648

228.8

[M+Na]+

516.30842

227.3

[M-H]-

492.31192

233.5

[M+NH4]+

511.35302

235.5

[M+K]+

532.28236

221.7

[M+H-H2O]+

476.31646

221.6

[M+HCOO]-

538.31740

233.4

[M+CH3COO]-

552.33305

240.0

[M+Na-2H]-

514.29387

214.3

[M]+

493.31865

222.6

[M]-

493.31975

222.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Antibiotic x 14547

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe